N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 337103
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1nc(oc1)COc1c2ncccc2ccc1)C
• Canonical SMILES: Cn1nc(c(c1)C(NC(=O)c1coc(n1)COc1cccc2c1nccc2)C)C
• InChI: InChI=1S/C21H21N5O3/c1-13(16-10-26(3)25-14(16)2)23-21(27)17-11-29-19(24-17)12-28-18-8-4-6-15-7-5-9-22-20(15)18/h4-11,13H,12H2,1-3H3,(H,23,27)
• InChIKey: IFDRIMPLUYATSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.218542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8716025
• LogD (pH = 7.4): 1.8731792
• Log P: 1.8732052
• 摩尔折射率: 117.2209 cm^3
• 极化性: 41.483208 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.58
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6