N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-3-carboxamide

• ChemBase编号: 840908
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(CN(C(=O)c2cocc2)CCCOC)cc2c(n1)cc(cc2)C)N1CCCCCC1
• Canonical SMILES: COCCCN(C(=O)c1cocc1)Cc1cc2ccc(cc2nc1N1CCCCCC1)C
• InChI: InChI=1S/C26H33N3O3/c1-20-8-9-21-17-23(25(27-24(21)16-20)28-11-5-3-4-6-12-28)18-29(13-7-14-31-2)26(30)22-10-15-32-19-22/h8-10,15-17,19H,3-7,11-14,18H2,1-2H3
• InChIKey: IVOQCVWGCOVJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-3-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-3-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2954516
• LogD (pH = 7.4): 4.804492
• Log P: 4.8174534
• 摩尔折射率: 128.4123 cm^3
• 极化性: 49.35223 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.67
• LOG S: -5.19
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7