1-[2-(cyclohex-1-en-1-yl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 650021
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(c2c(cc(NC(=O)NCCC3=CCCCC3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H27N3O2/c1-15-14-17(9-10-18(15)23-13-5-8-19(23)24)22-20(25)21-12-11-16-6-3-2-4-7-16/h6,9-10,14H,2-5,7-8,11-13H2,1H3,(H2,21,22,25)
• InChIKey: WFFJHFFKEBTAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.730045
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0186062
• LogD (pH = 7.4): 3.018606
• Log P: 3.0186062
• 摩尔折射率: 101.6828 cm^3
• 极化性: 37.859524 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5