2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 705272
• 分子式: C28H31FN4O2
• 平均质量: 474.5697432
• 单一同位素质量: 474.24310447
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)Cc1c(onc1C)C)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)Cc1c(C)noc1C)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C28H31FN4O2/c1-18-6-9-22-15-23(28(32(4)5)30-26(22)14-18)17-33(13-12-21-7-10-24(29)11-8-21)27(34)16-25-19(2)31-35-20(25)3/h6-11,14-15H,12-13,16-17H2,1-5H3
• InChIKey: UMQKJGPSKRTABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.631797
• LogD (pH = 7.4): 5.185644
• Log P: 5.2007675
• 摩尔折射率: 138.0656 cm^3
• 极化性: 52.27416 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.86
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7