N-[(8-methoxyquinolin-5-yl)methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 771455
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)onc(c1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1onc(c1)C)C
• InChI: InChI=1S/C17H17N3O3/c1-11-9-15(23-19-11)17(21)20(2)10-12-6-7-14(22-3)16-13(12)5-4-8-18-16/h4-9H,10H2,1-3H3
• InChIKey: SNJLUGZYVLRCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,3-dimethylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.411175
• LogD (pH = 7.4): 1.411606
• Log P: 1.4116114
• 摩尔折射率: 85.8379 cm^3
• 极化性: 33.323437 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.74
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4