N,2,5-trimethyl-N-(quinolin-5-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 564232
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(nc(oc1C)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C17H17N3O2/c1-11-16(19-12(2)22-11)17(21)20(3)10-13-6-4-8-15-14(13)7-5-9-18-15/h4-9H,10H2,1-3H3
• InChIKey: XUSAUFDUZGIYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-(quinolin-5-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-(quinolin-5-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N,2,5-trimethyl-N-(5-quinolinylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7856503
• LogD (pH = 7.4): 1.8035009
• Log P: 1.8037338
• 摩尔折射率: 83.3915 cm^3
• 极化性: 32.56368 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.77
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3