N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 725568
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: c1(c(CN(C(=O)C2CC2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CC1)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C27H30FN3O3/c1-33-24-9-6-21-16-22(26(29-25(21)17-24)30-12-14-34-15-13-30)18-31(27(32)20-4-5-20)11-10-19-2-7-23(28)8-3-19/h2-3,6-9,16-17,20H,4-5,10-15,18H2,1H3
• InChIKey: NRMKHSJWOXCRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}cyclopropanecarboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}cyclopropanecarboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0820346
• LogD (pH = 7.4): 4.5499635
• Log P: 4.561154
• 摩尔折射率: 130.0562 cm^3
• 极化性: 50.529007 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7