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

• ChemBase编号: 615879
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: O1c2c(CC1(C)C)cc(CNC(=O)c1cc(C3CNCC3)ccc1)cc2
• Canonical SMILES: O=C(c1cccc(c1)C1CCNC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H26N2O2/c1-22(2)12-19-10-15(6-7-20(19)26-22)13-24-21(25)17-5-3-4-16(11-17)18-8-9-23-14-18/h3-7,10-11,18,23H,8-9,12-14H2,1-2H3,(H,24,25)
• InChIKey: HSVQVXPSKSVDEN-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]-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14892517
• LogD (pH = 7.4): 0.05060145
• Log P: 3.0898542
• 摩尔折射率: 104.2185 cm^3
• 极化性: 39.916534 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.01003

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.62
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4