methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[4-(trifluoromethyl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 496598
• 分子式: C24H28F3N3O5
• 平均质量: 495.4914296
• 单一同位素质量: 495.19810567
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O5/c1-28(2)10-4-14-35-19-15-20(31)30-13-12-29(11-9-18(30)21(19)23(33)34-3)22(32)16-5-7-17(8-6-16)24(25,26)27/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: SHZRBJVNKXNJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[4-(trifluoromethyl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[4-(trifluoromethyl)benzoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[4-(trifluoromethyl)benzoyl]-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): -1.8124484
• LogD (pH = 7.4): -0.48667657
• Log P: 1.5584986
• 摩尔折射率: 126.1397 cm^3
• 极化性: 46.054436 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.13
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6