N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 376782
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)c1ccc(cc1)C1CNCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CNCC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-14-18-4-2-3-5-19(18)25-20(14)13-23-21(24)16-8-6-15(7-9-16)17-10-11-22-12-17/h2-9,17,22H,10-13H2,1H3,(H,23,24)
• InChIKey: WQKKXTHADLGNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(pyrrolidin-3-yl)benzamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.900618
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.13604397
• LogD (pH = 7.4): 0.04869344
• Log P: 3.1030312
• 摩尔折射率: 99.1485 cm^3
• 极化性: 38.8426 Å^3
• 极化表面积: 54.27 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: 2
• Log P: 3.31
• LOG S: -4.46
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 4