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

• ChemBase编号: 332420
• 分子式: C22H27N3O5S
• 平均质量: 445.53188
• 单一同位素质量: 445.16714198
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CSC)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CSCC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccc(cc1)OC)OC
• InChI: InChI=1S/C22H27N3O5S/c1-29-16-6-4-15(5-7-16)13-23-22(28)21-17-8-9-24(20(27)14-31-3)10-11-25(17)19(26)12-18(21)30-2/h4-7,12H,8-11,13-14H2,1-3H3,(H,23,28)
• InChIKey: PHJGHKZLZYSFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-[2-(methylsulfanyl)acetyl]-7-oxo-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]-3-[2-(methylsulfanyl)acetyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(4-methoxybenzyl)-3-[(methylthio)acetyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.886945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.034246735
• LogD (pH = 7.4): -0.034246016
• Log P: -0.034245994
• 摩尔折射率: 122.1168 cm^3
• 极化性: 45.948776 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.83
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4