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

• ChemBase编号: 408896
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)CC(CC)C
• Canonical SMILES: CCC(CC(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1)C
• InChI: InChI=1S/C20H24N2O2/c1-3-14(2)11-19(23)22-13-17-12-16-5-4-6-18(20(16)24-17)15-7-9-21-10-8-15/h4-10,14,17H,3,11-13H2,1-2H3,(H,22,23)
• InChIKey: MHMXGGWKJSLKOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.63643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1909118
• LogD (pH = 7.4): 3.242627
• Log P: 3.243338
• 摩尔折射率: 94.2514 cm^3
• 极化性: 38.13329 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: 3.65
• LOG S: -5.19
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5