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

• ChemBase编号: 744262
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc3c(c1)cccc3)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H28N2O4S/c1-30-25(29)24-20-10-11-26(16-19-14-17-6-2-5-9-22(17)32-19)12-13-27(20)23(28)15-21(24)31-18-7-3-4-8-18/h2,5-6,9,14-15,18H,3-4,7-8,10-13,16H2,1H3
• InChIKey: TWFSJOSFMFWKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzothiophen-2-ylmethyl)-9-(cyclopentyloxy)-7-oxo-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)-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-benzothien-2-ylmethyl)-9-(cyclopentyloxy)-7-oxo-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): 1.0658718
• LogD (pH = 7.4): 2.8368533
• Log P: 3.6086164
• 摩尔折射率: 126.4898 cm^3
• 极化性: 49.31972 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 4.74
• LOG S: -3.9
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5