N-(2,6-dimethylphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase编号: 842089
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N(C(=O)c1cc(CN2C(CCC2)C)ccc1)c1c(cccc1C)C
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H26N2O/c1-15-7-4-8-16(2)20(15)22-21(24)19-11-5-10-18(13-19)14-23-12-6-9-17(23)3/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H,22,24)
• InChIKey: YLSUUCBYRWCNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• 别名: N-(2,6-dimethylphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.312025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8709756
• LogD (pH = 7.4): 3.5920055
• Log P: 4.8557425
• 摩尔折射率: 102.1764 cm^3
• 极化性: 38.345318 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4