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

• ChemBase编号: 672374
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C(C)C)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-15(2)22(26)25(14-19-10-7-11-27-19)13-18-12-17-9-6-8-16(3)20(17)23-21(18)24(4)5/h6,8-9,12,15,19H,7,10-11,13-14H2,1-5H3
• InChIKey: PFQXKILZJQYDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2-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): 3.8372743
• LogD (pH = 7.4): 4.170671
• Log P: 4.1772256
• 摩尔折射率: 110.0326 cm^3
• 极化性: 43.123146 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: 4.21
• LOG S: -4.14
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4