3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1-(5-methanesulfonyl-2-methylphenyl)-3-methylurea

• ChemBase编号: 319061
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CC2CN(C(=O)C2)CC)C)c(cc1)C)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)Nc1cc(ccc1C)S(=O)(=O)C)C
• InChI: InChI=1S/C17H25N3O4S/c1-5-20-11-13(8-16(20)21)10-19(3)17(22)18-15-9-14(25(4,23)24)7-6-12(15)2/h6-7,9,13H,5,8,10-11H2,1-4H3,(H,18,22)
• InChIKey: WGAWZVHDCDWGSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0511465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16779537
• LogD (pH = 7.4): 0.16779451
• Log P: 0.16779543
• 摩尔折射率: 98.3793 cm^3
• 极化性: 37.511154 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.69
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5