methyl 3-(1-benzothiophen-2-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 764002
• 分子式: C25H24N2O4S2
• 平均质量: 480.59906
• 单一同位素质量: 480.11774926
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc3c(c1)cccc3)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O4S2/c1-30-25(29)24-20-8-9-26(15-19-13-17-5-2-3-7-22(17)33-19)10-11-27(20)23(28)14-21(24)31-16-18-6-4-12-32-18/h2-7,12-14H,8-11,15-16H2,1H3
• InChIKey: REJGFFZKQUOZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzothiophen-2-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-benzothiophen-2-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-benzothien-2-ylmethyl)-7-oxo-9-(2-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3485245
• LogD (pH = 7.4): 3.119506
• Log P: 3.891269
• 摩尔折射率: 131.5791 cm^3
• 极化性: 50.931026 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 4.69
• LOG S: -4.97
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6