N-tert-butyl-2-methyl-3-[2-(2-oxopyrrolidin-1-yl)propanamido]benzamide

• ChemBase编号: 554880
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)Nc2c(c(C(=O)NC(C)(C)C)ccc2)C)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-12-14(18(25)21-19(3,4)5)8-6-9-15(12)20-17(24)13(2)22-11-7-10-16(22)23/h6,8-9,13H,7,10-11H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: SUPUOZZQSDHKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-[2-(2-oxopyrrolidin-1-yl)propanamido]benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-[2-(2-oxopyrrolidin-1-yl)propanamido]benzamide
• 别名: N-(tert-butyl)-2-methyl-3-{[2-(2-oxopyrrolidin-1-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.182004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7668134
• LogD (pH = 7.4): 1.7668129
• Log P: 1.7668136
• 摩尔折射率: 98.8323 cm^3
• 极化性: 36.873 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.58
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5