(2E)-4-methyl-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-2-enamide

• ChemBase编号: 427603
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)/C=C/C(C)C)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1)/C=C/C(C)C
• InChI: InChI=1S/C21H24N2O2/c1-14(2)7-8-20(24)23-13-17-12-16-10-15(3)11-18(21(16)25-17)19-6-4-5-9-22-19/h4-11,14,17H,12-13H2,1-3H3,(H,23,24)/b8-7+
• InChIKey: YVEKUAUWTHCVKH-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-4-methyl-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-2-enamide
• IUPAC传统名: (2E)-4-methyl-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-2-enamide
• 别名: (2E)-4-methyl-N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-pentenamide

理论计算性质

JChem

• Acid pKa: 15.726006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1343765
• LogD (pH = 7.4): 4.1403565
• Log P: 4.1404333
• 摩尔折射率: 100.0139 cm^3
• 极化性: 39.66765 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.5
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4