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

• ChemBase编号: 345606
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(c2c(o1)cccc2)C)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-17-8-2-3-9-18(17)26-19(15)14-23-21(25)20(24-11-4-5-12-24)16-7-6-10-22-13-16/h2-3,6-10,13,20H,4-5,11-12,14H2,1H3,(H,23,25)
• InChIKey: ZUKMNJWSOYGNHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.148093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1194656
• LogD (pH = 7.4): 2.4088323
• Log P: 2.5264597
• 摩尔折射率: 100.906 cm^3
• 极化性: 40.06791 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.63
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5