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

• ChemBase编号: 561493
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C20H19N5O3/c1-13-15(10-25(2)24-13)9-22-20(26)16-11-28-18(23-16)12-27-17-7-3-5-14-6-4-8-21-19(14)17/h3-8,10-11H,9,12H2,1-2H3,(H,22,26)
• InChIKey: NOTBUOFQHBTXAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.092553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4549974
• LogD (pH = 7.4): 1.4566019
• Log P: 1.4566302
• 摩尔折射率: 112.8021 cm^3
• 极化性: 39.644947 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: 1.89
• LOG S: -5.03
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6