N-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 641693
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1coc2c1C(=O)CCC2)Cc1ccccn1)C
• InChI: InChI=1S/C19H22N2O3/c1-13(2)10-21(11-14-6-3-4-9-20-14)19(23)15-12-24-17-8-5-7-16(22)18(15)17/h3-4,6,9,12-13H,5,7-8,10-11H2,1-2H3
• InChIKey: MBPOVALMWMOXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-4-oxo-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-isobutyl-4-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038195
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2983582
• LogD (pH = 7.4): 2.3158047
• Log P: 2.316032
• 摩尔折射率: 91.4211 cm^3
• 极化性: 34.632874 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 2.19
• LOG S: -2.15
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5