3-(4-methylphenyl)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 328344
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)CCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1ccc(cc1)C)NCC1Oc2c(C1)cccc2c1ccc(cn1)C
• InChI: InChI=1S/C25H26N2O2/c1-17-6-9-19(10-7-17)11-13-24(28)27-16-21-14-20-4-3-5-22(25(20)29-21)23-12-8-18(2)15-26-23/h3-10,12,15,21H,11,13-14,16H2,1-2H3,(H,27,28)
• InChIKey: FFSSCKSLRVGHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(4-methylphenyl)-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(4-methylphenyl)-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.585491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.042746
• LogD (pH = 7.4): 5.0580487
• Log P: 5.0582476
• 摩尔折射率: 114.9072 cm^3
• 极化性: 45.760525 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: 4.97
• LOG S: -6.64
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6