N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 743530
• 分子式: C30H39N3O4
• 平均质量: 505.64836
• 单一同位素质量: 505.29405674
• SMILES: c1(c(CN(C(=O)C2CC(OCC2)(C)C)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCOC(C1)(C)C)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C30H39N3O4/c1-30(2)19-23(12-16-37-30)29(34)33(21-26-9-8-15-36-26)20-24-17-22-10-11-25(35-3)18-27(22)31-28(24)32-13-6-4-5-7-14-32/h8-11,15,17-18,23H,4-7,12-14,16,19-21H2,1-3H3
• InChIKey: DTAQJPUXBZXRKQ-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)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.532499
• LogD (pH = 7.4): 5.0294147
• Log P: 5.041834
• 摩尔折射率: 145.5527 cm^3
• 极化性: 56.952015 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -6.08
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6