N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 674249
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c2OCCc2ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C17H19N3O3/c1-11-10-12(2)20(17(22)19-11)8-7-18-16(21)14-5-3-4-13-6-9-23-15(13)14/h3-5,10H,6-9H2,1-2H3,(H,18,21)
• InChIKey: WOXMCFVAIZABAE-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]-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.16794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7936717
• LogD (pH = 7.4): 0.79367185
• Log P: 0.7936719
• 摩尔折射率: 88.108 cm^3
• 极化性: 32.436428 Å^3
• 极化表面积: 71.0 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: 0.36
• LOG S: -1.79
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4