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

• ChemBase编号: 409415
• 分子式: C26H30N2O6S
• 平均质量: 498.5912
• 单一同位素质量: 498.18245769
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCCO)ccc1)OCCc1sccc1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1cccs1
• InChI: InChI=1S/C26H30N2O6S/c1-32-26(31)25-22-7-9-27(18-19-4-2-5-20(16-19)33-14-12-29)10-11-28(22)24(30)17-23(25)34-13-8-21-6-3-15-35-21/h2-6,15-17,29H,7-14,18H2,1H3
• InChIKey: PFQBORPBHALFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(2-hydroxyethoxy)phenyl]methyl}-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[3-(2-hydroxyethoxy)phenyl]methyl}-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(2-hydroxyethoxy)benzyl]-7-oxo-9-[2-(2-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37130818
• LogD (pH = 7.4): 1.9918082
• Log P: 2.3236926
• 摩尔折射率: 136.0758 cm^3
• 极化性: 51.543842 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.44
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 10