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

• ChemBase ID: 368223
• Molecular Formular: C26H32N4O3S
• Molecular Mass: 480.62228
• Monoisotopic Mass: 480.2195119
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)C)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C26H32N4O3S/c1-17-10-19(3)20(11-18(17)2)13-29-7-6-22-25(23(33-5)12-24(31)30(22)9-8-29)26(32)28(4)14-21-15-34-16-27-21/h10-12,15-16H,6-9,13-14H2,1-5H3
• InChIKey: YFSWFGFLNCKVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-3-(2,4,5-trimethylbenzyl)-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): 0.12776648
• LogD (pH = 7.4): 1.8802519
• Log P: 2.5116343
• Molar Refractivity: 138.2213 cm^3
• Polarizability: 51.470795 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -3.76
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5