9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-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编号: 348127
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)OC)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H30N4O4S/c1-17-11-18(5-6-21(17)32-3)13-28-8-7-20-24(22(33-4)12-23(30)29(20)10-9-28)25(31)27(2)14-19-15-34-16-26-19/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3
• InChIKey: DCZPOMJBOHMDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-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传统名: 9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(4-methoxy-3-methylbenzyl)-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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.53268737
• LogD (pH = 7.4): 1.044011
• Log P: 1.3271203
• 摩尔折射率: 134.6021 cm^3
• 极化性: 50.479244 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.74
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5