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

• ChemBase编号: 441183
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: c1(c(CN(C(=O)CC)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O3/c1-3-25(31)30(11-10-19-4-7-22(27)8-5-19)18-21-16-20-6-9-23(32-2)17-24(20)28-26(21)29-12-14-33-15-13-29/h4-9,16-17H,3,10-15,18H2,1-2H3
• InChIKey: MCXLMKKLVFYPOD-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}propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.002774
• LogD (pH = 7.4): 4.470703
• Log P: 4.4818935
• 摩尔折射率: 127.2839 cm^3
• 极化性: 49.41566 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: 4.68
• LOG S: -4.83
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6