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

• ChemBase编号: 566681
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: c1(c(CN(C(=O)COC)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COCC(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O4/c1-32-18-25(31)30(10-9-19-3-6-22(27)7-4-19)17-21-15-20-5-8-23(33-2)16-24(20)28-26(21)29-11-13-34-14-12-29/h3-8,15-16H,9-14,17-18H2,1-2H3
• InChIKey: BPDGREPYQVFSBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.788973
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1281223
• LogD (pH = 7.4): 3.5960457
• Log P: 3.607236
• 摩尔折射率: 129.1104 cm^3
• 极化性: 50.114323 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.73
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7