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

• ChemBase编号: 625666
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)n[nH]c1C)C)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C21H21N5O3/c1-13-16(14(2)25-24-13)10-26(3)21(27)17-11-29-19(23-17)12-28-18-8-4-6-15-7-5-9-22-20(15)18/h4-9,11H,10,12H2,1-3H3,(H,24,25)
• InChIKey: UVLXVDFCWWPAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7524488
• LogD (pH = 7.4): 1.7561443
• Log P: 1.7561915
• 摩尔折射率: 107.6325 cm^3
• 极化性: 41.48538 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: 1.36
• LOG S: -4.47
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6