N,2,8-trimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 450953
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2onc(c2)c2ccccc2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H21N3O2/c1-15-8-7-11-19-20(12-16(2)24-22(15)19)23(27)26(3)14-18-13-21(25-28-18)17-9-5-4-6-10-17/h4-13H,14H2,1-3H3
• InChIKey: LQOZXIVXWREWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,8-trimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
• 别名: N,2,8-trimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1119566
• LogD (pH = 7.4): 4.1157312
• Log P: 4.11578
• 摩尔折射率: 109.1801 cm^3
• 极化性: 43.56756 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: 2.69
• LOG S: -4.21
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4