N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 795263
• 分子式: C29H35N5O3
• 平均质量: 501.6199
• 单一同位素质量: 501.27399001
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C29H35N5O3/c1-22-11-15-34(31-22)16-12-28(35)33(21-26-8-7-17-37-26)20-24-18-23-9-10-25(36-2)19-27(23)30-29(24)32-13-5-3-4-6-14-32/h7-11,15,17-19H,3-6,12-14,16,20-21H2,1-2H3
• InChIKey: HSLRAUQIQRMJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 5.61
• LOG S: -6.67
• 极化表面积: 76.63 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8840845
• LogD (pH = 7.4): 4.3820615
• Log P: 4.394494
• 摩尔折射率: 155.4382 cm^3
• 极化性: 55.943367 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 9