2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide

• ChemBase编号: 539703
• 分子式: C31H35FN4O3
• 平均质量: 530.6330032
• 单一同位素质量: 530.26931922
• SMILES: c1(c(CN(C(=O)Cc2c(onc2C)C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(cc1CN(C(=O)Cc1c(C)noc1C)CCc1ccc(cc1)F)cccc2C
• InChI: InChI=1S/C31H35FN4O3/c1-20-6-4-7-24-16-25(31(33-30(20)24)36-14-5-8-27(37)19-36)18-35(15-13-23-9-11-26(32)12-10-23)29(38)17-28-21(2)34-39-22(28)3/h4,6-7,9-12,16,27,37H,5,8,13-15,17-19H2,1-3H3
• InChIKey: KUZXUOHRPDXUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6838503
• LogD (pH = 7.4): 4.970938
• Log P: 4.9762297
• 摩尔折射率: 151.5691 cm^3
• 极化性: 57.693153 Å^3
• 极化表面积: 82.7 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: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -7.17
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8