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

• ChemBase编号: 381426
• 分子式: C24H24F2N2O4S
• 平均质量: 474.5201664
• 单一同位素质量: 474.1424847
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)F)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H24F2N2O4S/c1-31-24(30)23-20-4-7-27(14-17-2-3-18(25)19(26)12-17)8-9-28(20)22(29)13-21(23)32-10-5-16-6-11-33-15-16/h2-3,6,11-13,15H,4-5,7-10,14H2,1H3
• InChIKey: LKERQHLOIIHLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,4-difluorophenyl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3,4-difluorophenyl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-difluorobenzyl)-7-oxo-9-[2-(3-thienyl)ethoxy]-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): 2.1970494
• LogD (pH = 7.4): 3.2611647
• Log P: 3.3244305
• 摩尔折射率: 123.8586 cm^3
• 极化性: 45.959324 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.75
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7