N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 439283
• 分子式: C29H28F3N3O5
• 平均质量: 555.5449296
• 单一同位素质量: 555.19810567
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1c(C(F)(F)F)cccc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccccc1C(F)(F)F)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C29H28F3N3O5/c1-37-24-9-10-25(38-2)26-22(24)16-19(27(33-26)34-11-14-39-15-12-34)17-35(18-20-6-5-13-40-20)28(36)21-7-3-4-8-23(21)29(30,31)32/h3-10,13,16H,11-12,14-15,17-18H2,1-2H3
• InChIKey: WBHQBTUHVOJIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• 别名: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.963063
• LogD (pH = 7.4): 4.9843144
• Log P: 4.9845924
• 摩尔折射率: 143.1839 cm^3
• 极化性: 54.041206 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.36
• LOG S: -5.51
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6