3-methyl-N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide

• ChemBase编号: 627616
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C20H26N2O2/c1-14(2)10-20(23)21-11-16-8-9-22(12-16)13-19-15(3)17-6-4-5-7-18(17)24-19/h4-7,10,16H,8-9,11-13H2,1-3H3,(H,21,23)
• InChIKey: OPJXEEZFQKCEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide
• 别名: 3-methyl-N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)but-2-enamide

理论计算性质

JChem

• Acid pKa: 15.796149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3073964
• LogD (pH = 7.4): 1.1828432
• Log P: 2.981091
• 摩尔折射率: 97.9075 cm^3
• 极化性: 38.51565 Å^3
• 极化表面积: 45.48 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: 3.17
• LOG S: -4.29
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5