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

• ChemBase ID: 649254
• Molecular Formular: C24H32N4O4S
• Molecular Mass: 472.60028
• Monoisotopic Mass: 472.21442652
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1C(C1)(CC)CC)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)N(Cc1cscn1)C)OC
• InChI: InChI=1S/C24H32N4O4S/c1-5-24(6-2)12-17(24)22(30)27-8-7-18-21(19(32-4)11-20(29)28(18)10-9-27)23(31)26(3)13-16-14-33-15-25-16/h11,14-15,17H,5-10,12-13H2,1-4H3
• InChIKey: AZZIUXZKUIPSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-diethylcyclopropanecarbonyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(2,2-diethylcyclopropanecarbonyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(2,2-diethylcyclopropyl)carbonyl]-9-methoxy-N-methyl-7-oxo-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): 0.7296438
• LogD (pH = 7.4): 0.7297893
• Log P: 0.72979116
• Molar Refractivity: 128.3812 cm^3
• Polarizability: 48.485035 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.06
• LOG S: -3.36
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4