N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 394973
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(CN(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C)c(onc1C)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2c(C)noc2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N3O2/c1-11-7-6-8-15-16(9-12(2)20-18(11)15)19(23)22(5)10-17-13(3)21-24-14(17)4/h6-9H,10H2,1-5H3
• InChIKey: VURYNIDRDSQZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,2,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4897373
• LogD (pH = 7.4): 2.493585
• Log P: 2.4936345
• 摩尔折射率: 94.2796 cm^3
• 极化性: 36.087303 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: 2.01
• LOG S: -3.27
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3