N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 654598
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H19N3O3/c1-11-8-12(2)21(18(23)20-11)7-6-19-17(22)14-4-5-16-15(10-14)9-13(3)24-16/h4-5,8-10H,6-7H2,1-3H3,(H,19,22)
• InChIKey: CBMQDKHGEMASSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.814345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.270139
• LogD (pH = 7.4): 1.2701393
• Log P: 1.2701393
• 摩尔折射率: 92.326 cm^3
• 极化性: 34.999046 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.81
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4