N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 574404
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: O1c2c(CC1(C)C)cc(CNC(=O)C(N1CCCC1)c1cnccc1)cc2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H27N3O2/c1-22(2)13-18-12-16(7-8-19(18)27-22)14-24-21(26)20(25-10-3-4-11-25)17-6-5-9-23-15-17/h5-9,12,15,20H,3-4,10-11,13-14H2,1-2H3,(H,24,26)
• InChIKey: IYMLDEUXNIDYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.989908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74286246
• LogD (pH = 7.4): 2.2720544
• Log P: 2.5132828
• 摩尔折射率: 105.976 cm^3
• 极化性: 41.148243 Å^3
• 极化表面积: 54.46 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: 2.6
• LOG S: -2.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5