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

• ChemBase编号: 457241
• 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)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H22N2O2/c1-14-16-6-4-5-9-19(16)25-20(14)13-23-21(24)18-8-3-2-7-17(18)15-10-11-22-12-15/h2-9,15,22H,10-13H2,1H3,(H,23,24)
• InChIKey: RERRMBBJVCSZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95108
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.13165809
• LogD (pH = 7.4): 0.23234512
• Log P: 3.1030312
• 摩尔折射率: 99.1485 cm^3
• 极化性: 38.843662 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