1-[2-(2-ethoxyphenyl)ethyl]-3-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 712907
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCCc2c(OCC)cccc2)cc1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C22H27N3O3/c1-3-28-20-7-5-4-6-17(20)14-15-23-22(27)24-18-9-11-19(12-10-18)25-16(2)8-13-21(25)26/h4-7,9-12,16H,3,8,13-15H2,1-2H3,(H2,23,24,27)
• InChIKey: PMARZWIVXCKZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethoxyphenyl)ethyl]-3-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[2-(2-ethoxyphenyl)ethyl]-3-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(2-ethoxyphenyl)ethyl]-N'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.713503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0587122
• LogD (pH = 7.4): 3.058712
• Log P: 3.0587122
• 摩尔折射率: 110.3668 cm^3
• 极化性: 41.809708 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7