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

• ChemBase编号: 363431
• 分子式: C25H24F3N3O4
• 平均质量: 487.4709696
• 单一同位素质量: 487.17189092
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(C(F)(F)F)cc1)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O4/c1-34-24(33)23-20-8-11-30(15-17-2-4-19(5-3-17)25(26,27)28)12-13-31(20)22(32)14-21(23)35-16-18-6-9-29-10-7-18/h2-7,9-10,14H,8,11-13,15-16H2,1H3
• InChIKey: BRSCHTYGEMZOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-4-ylmethoxy)-3-{[4-(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-(pyridin-4-ylmethoxy)-3-{[4-(trifluoromethyl)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(4-pyridinylmethoxy)-3-[4-(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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5185263
• LogD (pH = 7.4): 2.2652025
• Log P: 2.6300993
• 摩尔折射率: 125.3818 cm^3
• 极化性: 46.28499 Å^3
• 极化表面积: 71.97 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: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.32
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6