N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 485158
• 分子式: C30H34FN5O3
• 平均质量: 531.6210632
• 单一同位素质量: 531.26456819
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C30H34FN5O3/c1-22-9-13-36(33-22)14-11-29(37)35(12-10-23-3-6-26(31)7-4-23)21-25-19-24-5-8-27(38-2)20-28(24)32-30(25)34-15-17-39-18-16-34/h3-9,13,19-20H,10-12,14-18,21H2,1-2H3
• InChIKey: QVZDPZIRVYIYGN-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}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7719808
• LogD (pH = 7.4): 4.2409716
• Log P: 4.2521753
• 摩尔折射率: 160.3502 cm^3
• 极化性: 57.582146 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.01
• LOG S: -6.6
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 9