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

• ChemBase编号: 405994
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(c2cc(NC(=O)NCCSc3ccccc3)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCSc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c1-15-10-11-19(24)23(15)17-7-5-6-16(14-17)22-20(25)21-12-13-26-18-8-3-2-4-9-18/h2-9,14-15H,10-13H2,1H3,(H2,21,22,25)
• InChIKey: MPIMCBRZEBUILV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279723
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0166938
• LogD (pH = 7.4): 3.016693
• Log P: 3.0166938
• 摩尔折射率: 106.8385 cm^3
• 极化性: 40.495975 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.97
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6