4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 679098
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: n1c(c(C(=O)NCc2nc(on2)COC)cnc1c1ccccc1)O
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C16H15N5O4/c1-24-9-13-19-12(21-25-13)8-18-15(22)11-7-17-14(20-16(11)23)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,18,22)(H,17,20,23)
• InChIKey: CGZXRVSRRPYKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.773774
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.408283
• LogD (pH = 7.4): 2.4081085
• Log P: 2.4082866
• 摩尔折射率: 100.0364 cm^3
• 极化性: 33.26132 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.4
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 6