N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 552999
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1c(NCC=C)cccc1)C)C(C)(C)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-6-11-21-17-10-8-7-9-16(17)19(25)22(5)13-15-12-18(24)23(14-15)20(2,3)4/h6-10,15,21H,1,11-14H2,2-5H3
• InChIKey: FHNURELCTQVGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 17.937374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3111742
• LogD (pH = 7.4): 2.3117137
• Log P: 2.3117206
• 摩尔折射率: 103.2867 cm^3
• 极化性: 38.4779 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7