N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 633982
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CC)CC1OCCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C21H29N3O2/c1-5-19(25)24(14-18-10-7-11-26-18)13-17-12-16-9-6-8-15(2)20(16)22-21(17)23(3)4/h6,8-9,12,18H,5,7,10-11,13-14H2,1-4H3
• InChIKey: BUGGFKTYOBSWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2942877
• LogD (pH = 7.4): 3.6276846
• Log P: 3.6342392
• 摩尔折射率: 105.4581 cm^3
• 极化性: 41.278282 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.55
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4