N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 494399
• 分子式: C27H36FN5O2
• 平均质量: 481.6054432
• 单一同位素质量: 481.28530364
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)CCOC)cc2c(n1)cc(cc2)F)N1CCCCCC1
• Canonical SMILES: COCCN(C(=O)CCn1nc(cc1C)C)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C27H36FN5O2/c1-20-16-21(2)33(30-20)13-10-26(34)32(14-15-35-3)19-23-17-22-8-9-24(28)18-25(22)29-27(23)31-11-6-4-5-7-12-31/h8-9,16-18H,4-7,10-15,19H2,1-3H3
• InChIKey: WHBHCOCTICKWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)propanamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9545236
• LogD (pH = 7.4): 4.0611935
• Log P: 4.062733
• 摩尔折射率: 148.3811 cm^3
• 极化性: 52.759335 Å^3
• 极化表面积: 63.49 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: 5.41
• LOG S: -6.71
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8