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

• ChemBase编号: 711921
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: c1(c(CN(C(=O)C2CCC2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCC1)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C28H32FN3O3/c1-34-25-10-7-22-17-23(27(30-26(22)18-25)31-13-15-35-16-14-31)19-32(28(33)21-3-2-4-21)12-11-20-5-8-24(29)9-6-20/h5-10,17-18,21H,2-4,11-16,19H2,1H3
• InChIKey: MQUHKRSISHLJEV-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}cyclobutanecarboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.526603
• LogD (pH = 7.4): 4.994532
• Log P: 5.0057225
• 摩尔折射率: 134.6572 cm^3
• 极化性: 52.37028 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.06
• LOG S: -5.32
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7