2,5-dimethyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 368332
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)C
• InChI: InChI=1S/C24H24N2O2/c1-15-9-10-16(2)21(12-15)24(27)26-14-19-13-18-7-4-8-20(23(18)28-19)22-17(3)6-5-11-25-22/h4-12,19H,13-14H2,1-3H3,(H,26,27)
• InChIKey: LQQZIFPLTRDNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,5-dimethyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,5-dimethyl-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.359623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.128529
• LogD (pH = 7.4): 5.146698
• Log P: 5.146935
• 摩尔折射率: 111.296 cm^3
• 极化性: 43.61054 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.64
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4