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

• ChemBase编号: 362358
• 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(CC2)Cc1cc2ncccc2cc1)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C26H25N3O4S/c1-32-26(31)25-22-6-9-28(15-18-4-5-20-3-2-8-27-21(20)13-18)10-11-29(22)24(30)14-23(25)33-16-19-7-12-34-17-19/h2-5,7-8,12-14,17H,6,9-11,15-16H2,1H3
• InChIKey: DPSKOQIUCITRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(quinolin-7-ylmethyl)-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(quinolin-7-ylmethyl)-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(7-quinolinylmethyl)-9-(3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6844556
• LogD (pH = 7.4): 2.4024665
• Log P: 2.90802
• 摩尔折射率: 132.5921 cm^3
• 极化性: 51.368313 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: -4.15
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6