2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 501066
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(C(=O)N(Cc2oncc2)C)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)Cc1ccno1
• InChI: InChI=1S/C21H24N4O4/c1-21(2,3)14-5-7-15(8-6-14)28-13-18-22-11-17(19(26)24-18)20(27)25(4)12-16-9-10-23-29-16/h5-11H,12-13H2,1-4H3,(H,22,24,26)
• InChIKey: ZBFJFEAEFIDZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-methyl-N-(1,2-oxazol-5-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-[(4-tert-butylphenoxy)methyl]-4-hydroxy-N-(isoxazol-5-ylmethyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.564105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.942465
• LogD (pH = 7.4): 3.94218
• Log P: 3.9424691
• 摩尔折射率: 109.073 cm^3
• 极化性: 40.678802 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.46
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7