3-(3-hydroxy-1,2-oxazol-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide

• ChemBase编号: 448093
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1c(cc(o1)CCC(=O)N(Cc1c2c(cncc2)ccc1)C)O
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)CCc1onc(c1)O
• InChI: InChI=1S/C17H17N3O3/c1-20(17(22)6-5-14-9-16(21)19-23-14)11-13-4-2-3-12-10-18-8-7-15(12)13/h2-4,7-10H,5-6,11H2,1H3,(H,19,21)
• InChIKey: TWVJVBJXZHWCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-(5-isoquinolinylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 6.057324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.350563
• LogD (pH = 7.4): 0.2726818
• Log P: 1.2807082
• 摩尔折射率: 86.256 cm^3
• 极化性: 33.525997 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.31
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5