3-(4-methylphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 364577
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C25H26N2O2/c1-17-8-10-19(11-9-17)12-13-23(28)27-16-21-15-20-6-3-7-22(25(20)29-21)24-18(2)5-4-14-26-24/h3-11,14,21H,12-13,15-16H2,1-2H3,(H,27,28)
• InChIKey: ONQSBQQNIIHRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(4-methylphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(4-methylphenyl)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.710092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.039842
• LogD (pH = 7.4): 5.0580106
• Log P: 5.0582476
• 摩尔折射率: 114.9072 cm^3
• 极化性: 45.76122 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.85
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6