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

• ChemBase编号: 492471
• 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)CC1CCCC1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CC1CCCC1)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C26H37N3O4/c1-28(2)26-19(15-21-22(31-3)11-12-23(32-4)25(21)27-26)16-29(17-20-10-7-13-33-20)24(30)14-18-8-5-6-9-18/h11-12,15,18,20H,5-10,13-14,16-17H2,1-4H3
• InChIKey: OOUQOSZHSRRFIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9347768
• LogD (pH = 7.4): 3.9621143
• Log P: 3.9624746
• 摩尔折射率: 129.8927 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.54
• LOG S: -4.8
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6