N-methyl-5-phenyl-N-(quinolin-5-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 822264
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H17N3O2/c1-24(14-16-9-5-11-18-17(16)10-6-12-22-18)21(25)19-13-20(26-23-19)15-7-3-2-4-8-15/h2-13H,14H2,1H3
• InChIKey: WUCFAMFNIHZXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-(quinolin-5-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-phenyl-N-(quinolin-5-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-phenyl-N-(5-quinolinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4529047
• LogD (pH = 7.4): 3.4707553
• Log P: 3.4709883
• 摩尔折射率: 99.5474 cm^3
• 极化性: 40.045345 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4