2-[(prop-2-en-1-yl)amino]-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 467176
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)NCC(N2CCCC2)c2cnccc2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H26N4O/c1-2-11-23-19-10-4-3-9-18(19)21(26)24-16-20(25-13-5-6-14-25)17-8-7-12-22-15-17/h2-4,7-10,12,15,20,23H,1,5-6,11,13-14,16H2,(H,24,26)
• InChIKey: UNSRVFAYUKCTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(prop-2-en-1-yl)amino]-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 2-(prop-2-en-1-ylamino)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 2-(allylamino)-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.330594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63458663
• LogD (pH = 7.4): 2.3611913
• Log P: 2.8925998
• 摩尔折射率: 107.0756 cm^3
• 极化性: 40.13228 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.98
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8