N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 775352
• 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)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C20H19N5O3/c1-13-9-15(24-23-13)10-25(2)20(26)16-11-28-18(22-16)12-27-17-7-3-5-14-6-4-8-21-19(14)17/h3-9,11H,10,12H2,1-2H3,(H,23,24)
• InChIKey: WFXZQVRNSQARAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7052052
• LogD (pH = 7.4): 1.7062795
• Log P: 1.7062932
• 摩尔折射率: 102.5188 cm^3
• 极化性: 39.726574 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.12
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6