9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(thian-4-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 586183
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C1CCSCC1)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C1CCSCC1
• InChI: InChI=1S/C24H31N3O4S/c1-30-19-5-3-17(4-6-19)16-25-24(29)23-20-7-10-26(18-8-13-32-14-9-18)11-12-27(20)22(28)15-21(23)31-2/h3-6,15,18H,7-14,16H2,1-2H3,(H,25,29)
• InChIKey: ZKWFBKVAWCDTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(thian-4-yl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-7-oxo-3-(thian-4-yl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(4-methoxybenzyl)-7-oxo-3-(tetrahydro-2H-thiopyran-4-yl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.136655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3710617
• LogD (pH = 7.4): 0.37506413
• Log P: 0.97794527
• 摩尔折射率: 129.8185 cm^3
• 极化性: 49.185307 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.17
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4