methyl 7-oxo-3-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 393520
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(ccc1)c1cnccc1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H26N4O4S/c1-33-26(32)25-22-8-11-28(17-20-6-3-10-29(20)19-5-2-9-27-16-19)12-13-30(22)24(31)15-23(25)34-18-21-7-4-14-35-21/h2-7,9-10,14-16H,8,11-13,17-18H2,1H3
• InChIKey: FLVRZCXUSLXDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5537108
• LogD (pH = 7.4): 2.2520556
• Log P: 2.546652
• 摩尔折射率: 145.9279 cm^3
• 极化性: 51.855553 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.79
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7