5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase编号: 829444
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-13-10-17(28-23-13)16-8-5-9-24(16)20(26)15-11-21-18(22-19(15)25)12-27-14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,21,22,25)
• InChIKey: FTMMYOCRRUKQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• 别名: 5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-(phenoxymethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.557989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9898124
• LogD (pH = 7.4): 2.9895272
• Log P: 2.9898205
• 摩尔折射率: 102.2098 cm^3
• 极化性: 38.12903 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.49
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 5