2-methyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 710297
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C19H22N2O2/c1-12(2)19(22)21-11-15-10-14-7-4-8-16(18(14)23-15)17-13(3)6-5-9-20-17/h4-9,12,15H,10-11H2,1-3H3,(H,21,22)
• InChIKey: WMPFQUFAQYXFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 2-methyl-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.601469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4910343
• LogD (pH = 7.4): 3.5092027
• Log P: 3.5094397
• 摩尔折射率: 89.7445 cm^3
• 极化性: 36.212147 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.75
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3