4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 697015
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCC1)CCCNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H24N2O3/c1-14(2)13-23-16-8-6-15(7-9-16)18(22)19-10-4-12-20-11-3-5-17(20)21/h6-9H,1,3-5,10-13H2,2H3,(H,19,22)
• InChIKey: NRYWROVPUIZXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.061659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3970032
• LogD (pH = 7.4): 1.3970035
• Log P: 1.3970035
• 摩尔折射率: 89.992 cm^3
• 极化性: 34.33337 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.37
• LOG S: -3.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8