N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-2-(2-methylpropanamido)benzamide

• ChemBase编号: 526178
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(NC(=O)C(C)C)ccc(c1)C)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(C)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C19H29N3O2/c1-5-22-10-6-7-15(22)12-20-19(24)16-11-14(4)8-9-17(16)21-18(23)13(2)3/h8-9,11,13,15H,5-7,10,12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: HCZGHXPETDMZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-2-(2-methylpropanamido)benzamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-2-(2-methylpropanamido)benzamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(isobutyrylamino)-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.728684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5863868
• LogD (pH = 7.4): 2.3197052
• Log P: 3.5332332
• 摩尔折射率: 99.1176 cm^3
• 极化性: 37.174847 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6