N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 517031
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C1CCCCC1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCCC1)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C26H37N3O4/c1-28(2)25-19(15-21-22(31-3)12-13-23(32-4)24(21)27-25)16-29(17-20-11-8-14-33-20)26(30)18-9-6-5-7-10-18/h12-13,15,18,20H,5-11,14,16-17H2,1-4H3
• InChIKey: JNKRPCWPRQBCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1907434
• LogD (pH = 7.4): 4.2180815
• Log P: 4.2184415
• 摩尔折射率: 129.9186 cm^3
• 极化性: 51.178627 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 5.48
• LOG S: -5.05
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5