2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 403462
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)Cc1c(onc1C)C)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)Cc1c(C)noc1C
• InChI: InChI=1S/C25H32N4O3/c1-16-8-6-9-19-12-20(25(28(4)5)26-24(16)19)14-29(15-21-10-7-11-31-21)23(30)13-22-17(2)27-32-18(22)3/h6,8-9,12,21H,7,10-11,13-15H2,1-5H3
• InChIKey: WRRSIKZAXSJKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1235218
• LogD (pH = 7.4): 3.4569647
• Log P: 3.46352
• 摩尔折射率: 126.7363 cm^3
• 极化性: 48.521156 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -5.3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6