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

• ChemBase编号: 337843
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C23H22N2O2/c1-15-6-3-9-18(12-15)23(26)25-14-19-13-17-8-4-10-20(22(17)27-19)21-16(2)7-5-11-24-21/h3-12,19H,13-14H2,1-2H3,(H,25,26)
• InChIKey: RTXLWOSYELGOEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.048794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.615108
• LogD (pH = 7.4): 4.6332765
• Log P: 4.6335135
• 摩尔折射率: 106.2548 cm^3
• 极化性: 41.843697 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: 4.3
• LOG S: -6.46
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4