N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 859607
• 分子式: C27H30F3N3O5
• 平均质量: 533.5394096
• 单一同位素质量: 533.21375574
• SMILES: c1(c(CN(C(=O)c2ccc(C(F)(F)F)cc2)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C27H30F3N3O5/c1-35-11-8-33(26(34)18-4-6-21(7-5-18)27(28,29)30)17-20-14-19-15-23(36-2)24(37-3)16-22(19)31-25(20)32-9-12-38-13-10-32/h4-7,14-16H,8-13,17H2,1-3H3
• InChIKey: PHHUPLBHMRKFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5287623
• LogD (pH = 7.4): 4.1348925
• Log P: 4.1528974
• 摩尔折射率: 137.2239 cm^3
• 极化性: 51.957943 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.85
• LOG S: -6.04
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6