N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 431616
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(c(C(=O)NCc2nc(no2)Cc2ccccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-19(2,3)18-21-10-13(17(26)23-18)16(25)20-11-15-22-14(24-27-15)9-12-7-5-4-6-8-12/h4-8,10H,9,11H2,1-3H3,(H,20,25)(H,21,23,26)
• InChIKey: HLUXLENFGLRAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-tert-butyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.3761764
• LogD (pH = 7.4): 4.376035
• Log P: 4.3761797
• 摩尔折射率: 101.2206 cm^3
• 极化性: 37.21959 Å^3
• 极化表面积: 114.03 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: 2
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6