N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 717795
• 分子式: C20H17N5O4
• 平均质量: 391.38008
• 单一同位素质量: 391.12805405
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)COc1ccccc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H17N5O4/c1-25(11-13-7-8-16-17(9-13)24-29-23-16)20(27)15-10-21-18(22-19(15)26)12-28-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,22,26)
• InChIKey: XQZLPXMDYFEDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.565878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5360122
• LogD (pH = 7.4): 3.535728
• Log P: 3.536016
• 摩尔折射率: 105.1644 cm^3
• 极化性: 40.035557 Å^3
• 极化表面积: 114.47 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: 1
• Log P: 1.52
• LOG S: -3.35
• 极化表面积: 114.47 Å^2
• 可自由旋转的化学键: 6