N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 394535
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1coc2c1C(=O)CCC2)CC
• InChI: InChI=1S/C19H23N3O3/c1-3-22(4-2)18-13(7-6-10-20-18)11-21-19(24)14-12-25-16-9-5-8-15(23)17(14)16/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,21,24)
• InChIKey: UYTFMUBPRHQURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.359759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4808905
• LogD (pH = 7.4): 2.1579828
• Log P: 2.1826982
• 摩尔折射率: 97.5417 cm^3
• 极化性: 35.782066 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.91
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3