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

• ChemBase编号: 841389
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(CN(C(=O)C2CC2)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CC1)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C26H31N3O3/c1-31-22-11-10-20-15-21(25(27-24(20)16-22)28-12-4-2-3-5-13-28)17-29(26(30)19-8-9-19)18-23-7-6-14-32-23/h6-7,10-11,14-16,19H,2-5,8-9,12-13,17-18H2,1H3
• InChIKey: MXRKDBHAIUAVNF-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)cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1941385
• LogD (pH = 7.4): 4.6910534
• Log P: 4.7034726
• 摩尔折射率: 125.1442 cm^3
• 极化性: 48.895103 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.1
• LOG S: -4.59
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6