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

• ChemBase编号: 328073
• 分子式: C24H23F3N2O4S
• 平均质量: 492.5106296
• 单一同位素质量: 492.13306289
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(C(F)(F)F)ccc1)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O4S/c1-32-23(31)22-19-5-7-28(13-16-3-2-4-18(11-16)24(25,26)27)8-9-29(19)21(30)12-20(22)33-14-17-6-10-34-15-17/h2-4,6,10-12,15H,5,7-9,13-14H2,1H3
• InChIKey: BRVOLVLQFSKCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-thienylmethoxy)-3-[3-(trifluoromethyl)benzyl]-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): 2.2716372
• LogD (pH = 7.4): 3.522563
• Log P: 3.628214
• 摩尔折射率: 124.6445 cm^3
• 极化性: 45.887917 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: 4.54
• LOG S: -5.01
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6