9-methoxy-N-methyl-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 585456
• Molecular Formular: C24H32N4O4S
• Molecular Mass: 472.60028
• Monoisotopic Mass: 472.21442652
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1C(C1(C)C)(C)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C24H32N4O4S/c1-23(2)20(24(23,3)4)22(31)27-8-7-16-19(17(32-6)11-18(29)28(16)10-9-27)21(30)26(5)12-15-13-33-14-25-15/h11,13-14,20H,7-10,12H2,1-6H3
• InChIKey: WKPPKEGFNVXWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-7-oxo-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-N-(1,3-thiazol-4-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42757276
• LogD (pH = 7.4): 0.4277182
• Log P: 0.42772004
• Molar Refractivity: 128.2029 cm^3
• Polarizability: 48.485035 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -2.7
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4