2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1-benzofuran-5-carboxamide

• ChemBase编号: 460904
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: n1c(nccc1c1ccccc1)CCNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c1-15-13-18-14-17(7-8-20(18)27-15)22(26)24-12-10-21-23-11-9-19(25-21)16-5-3-2-4-6-16/h2-9,11,13-14H,10,12H2,1H3,(H,24,26)
• InChIKey: MQPRANPCNHJQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9187949
• LogD (pH = 7.4): 3.918844
• Log P: 3.9188447
• 摩尔折射率: 104.2751 cm^3
• 极化性: 41.787373 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.98
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5