ethyl 4-[7-chloro-3-({N-cyclopropyl-1-[4-(trifluoromethyl)phenyl]formamido}methyl)quinolin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 680912
• 分子式: C28H28ClF3N4O3
• 平均质量: 560.9951296
• 单一同位素质量: 560.18020312
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCN(C(=O)OCC)CC1)CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C28H28ClF3N4O3/c1-2-39-27(38)35-13-11-34(12-14-35)25-20(15-19-5-8-22(29)16-24(19)33-25)17-36(23-9-10-23)26(37)18-3-6-21(7-4-18)28(30,31)32/h3-8,15-16,23H,2,9-14,17H2,1H3
• InChIKey: RTXLJZOKQFFBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-chloro-3-({N-cyclopropyl-1-[4-(trifluoromethyl)phenyl]formamido}methyl)quinolin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-chloro-3-({N-cyclopropyl-1-[4-(trifluoromethyl)phenyl]formamido}methyl)quinolin-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[7-chloro-3-({cyclopropyl[4-(trifluoromethyl)benzoyl]amino}methyl)-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.80327
• LogD (pH = 7.4): 5.852768
• Log P: 5.853438
• 摩尔折射率: 142.889 cm^3
• 极化性: 54.112736 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.93
• LOG S: -8.39
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5