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

• ChemBase编号: 365302
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc3c(c1)cccc3)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C26H25N3O4S/c1-32-26(31)25-21-8-10-28(16-20-13-19-6-2-3-7-23(19)34-20)11-12-29(21)24(30)14-22(25)33-17-18-5-4-9-27-15-18/h2-7,9,13-15H,8,10-12,16-17H2,1H3
• InChIKey: FGMZBBZLLCEYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzothiophen-2-ylmethyl)-7-oxo-9-(pyridin-3-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-(pyridin-3-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-(3-pyridinylmethoxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15823291
• LogD (pH = 7.4): 1.9881328
• Log P: 2.7607152
• 摩尔折射率: 132.5323 cm^3
• 极化性: 51.373055 Å^3
• 极化表面积: 71.97 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: 3.54
• LOG S: -4.05
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6