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

• ChemBase编号: 830290
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)C
• InChI: InChI=1S/C21H26N2O2/c1-14(2)9-10-19(24)23-13-17-12-16-7-4-8-18(21(16)25-17)20-15(3)6-5-11-22-20/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: QJPYYGUMNNNTTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.736067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1242046
• LogD (pH = 7.4): 4.1423726
• Log P: 4.14261
• 摩尔折射率: 98.9206 cm^3
• 极化性: 39.903595 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.58
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5