N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 540563
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)NCC(c2cc(Oc3ccccc3)ccc2)O)cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)NCC(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C20H19N3O3/c1-14-21-11-16(12-22-14)20(25)23-13-19(24)15-6-5-9-18(10-15)26-17-7-3-2-4-8-17/h2-12,19,24H,13H2,1H3,(H,23,25)
• InChIKey: HBBZGIDSSBFJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.122777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1180615
• LogD (pH = 7.4): 2.1180794
• Log P: 2.1180804
• 摩尔折射率: 98.1377 cm^3
• 极化性: 37.360085 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6