N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 520686
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c(CN(C(=O)c2occc2)CC2OCCC2)cc2c(n1)ccc(c2)C)N1CCCCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCCCCC1)CN(C(=O)c1ccco1)CC1CCCO1
• InChI: InChI=1S/C27H33N3O3/c1-20-10-11-24-21(16-20)17-22(26(28-24)29-12-4-2-3-5-13-29)18-30(19-23-8-6-14-32-23)27(31)25-9-7-15-33-25/h7,9-11,15-17,23H,2-6,8,12-14,18-19H2,1H3
• InChIKey: OJMLZCXVGPOKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[2-(1-azepanyl)-6-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7743216
• LogD (pH = 7.4): 5.1356683
• Log P: 5.1430593
• 摩尔折射率: 130.6356 cm^3
• 极化性: 50.467762 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.95
• LOG S: -6.19
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6