N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methylbenzamide

• ChemBase编号: 560753
• 分子式: C27H26ClN3O3
• 平均质量: 475.96664
• 单一同位素质量: 475.16626939
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)Cl)Cc1ccco1
• InChI: InChI=1S/C27H26ClN3O3/c1-19-4-6-20(7-5-19)27(32)31(18-24-3-2-12-34-24)17-22-15-21-8-9-23(28)16-25(21)29-26(22)30-10-13-33-14-11-30/h2-9,12,15-16H,10-11,13-14,17-18H2,1H3
• InChIKey: CEJHYFYINNKIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methylbenzamide
• IUPAC传统名: N-{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methylbenzamide
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4915304
• LogD (pH = 7.4): 5.538913
• Log P: 5.5395527
• 摩尔折射率: 134.1298 cm^3
• 极化性: 51.592976 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.04
• LOG S: -5.99
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6