2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 641615
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: C(=O)(c1c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C)C(c1nocc1)C
• InChI: InChI=1S/C22H26N4O4/c1-14(18-10-11-30-25-18)26(5)21(28)17-12-23-19(24-20(17)27)13-29-16-8-6-15(7-9-16)22(2,3)4/h6-12,14H,13H2,1-5H3,(H,23,24,27)
• InChIKey: AXCDZOKHEDMGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-4-hydroxy-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-[(4-tert-butylphenoxy)methyl]-4-hydroxy-N-(1-isoxazol-3-ylethyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.561699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.750444
• LogD (pH = 7.4): 4.750157
• Log P: 4.7504478
• 摩尔折射率: 113.1672 cm^3
• 极化性: 42.51298 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: 1.95
• LOG S: -3.86
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7