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

• ChemBase编号: 330379
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCc1ccc(cc1)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C27H31N3O4S/c1-19-4-6-20(7-5-19)8-9-24(31)29-12-10-22-26(23(34-3)16-25(32)30(22)14-13-29)27(33)28(2)17-21-11-15-35-18-21/h4-7,11,15-16,18H,8-10,12-14,17H2,1-3H3
• InChIKey: NYYTXSLPGVUMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[3-(4-methylphenyl)propanoyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-3-[3-(4-methylphenyl)propanoyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[3-(4-methylphenyl)propanoyl]-7-oxo-N-(3-thienylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3062968
• LogD (pH = 7.4): 2.3062985
• Log P: 2.3062985
• 摩尔折射率: 139.54 cm^3
• 极化性: 52.193047 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.78
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6