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

• ChemBase编号: 842583
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• 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/C26H33N3O4/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/h7,10-13,15,18H,5-6,8-9,14,16-17H2,1-4H3
• InChIKey: WJXJGBMARVWMOU-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-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.300913
• LogD (pH = 7.4): 4.328245
• Log P: 4.328605
• 摩尔折射率: 128.6415 cm^3
• 极化性: 50.30416 Å^3
• 极化表面积: 68.04 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: 5.38
• LOG S: -4.75
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6