3,6-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 685630
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H19N3O3/c1-10-4-5-13-12(3)17(24-14(13)8-10)18(23)19-7-6-15-20-11(2)9-16(22)21-15/h4-5,8-9H,6-7H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: UFZGDZRFFGISAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.247032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7847767
• LogD (pH = 7.4): 1.7794305
• Log P: 1.78486
• 摩尔折射率: 92.1432 cm^3
• 极化性: 34.930145 Å^3
• 极化表面积: 83.7 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: 2
• Log P: 2.54
• LOG S: -3.74
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4