2-(2-ethylpyrimidin-5-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 829695
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N(Cc2nocc2)C)cc(nc2c1cccc2)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C21H19N5O2/c1-3-20-22-11-14(12-23-20)19-10-17(16-6-4-5-7-18(16)24-19)21(27)26(2)13-15-8-9-28-25-15/h4-12H,3,13H2,1-2H3
• InChIKey: BPXFSMIKDBDODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(2-ethylpyrimidin-5-yl)-N-(isoxazol-3-ylmethyl)-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9988835
• LogD (pH = 7.4): 2.9989798
• Log P: 2.998981
• 摩尔折射率: 105.0633 cm^3
• 极化性: 41.81603 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.47
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5