N,N-dimethyl-2-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamido]propanamide

• ChemBase编号: 416371
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c12c(c(co1)CC(=O)NC(C(=O)N(C)C)C)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NC(C(=O)N(C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-10-7-11(2)16-14(9-23-17(16)12(10)3)8-15(21)19-13(4)18(22)20(5)6/h7,9,13H,8H2,1-6H3,(H,19,21)
• InChIKey: LSAFSTQSIZLKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamido]propanamide
• IUPAC传统名: N,N-dimethyl-2-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamido]propanamide
• 别名: N~1~,N~1~-dimethyl-N~2~-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]alaninamide

理论计算性质

JChem

• Acid pKa: 12.804652
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.414272
• LogD (pH = 7.4): 2.4142706
• Log P: 2.4142723
• 摩尔折射率: 90.2433 cm^3
• 极化性: 35.297478 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.54
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4