1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase编号: 818585
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(CCNC(=O)Nc1c(c(n2cccc2)ccc1)C)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1cccc(c1C)n1cccc1)C
• InChI: InChI=1S/C18H25N3O3S/c1-14(2)13-25(23,24)12-9-19-18(22)20-16-7-6-8-17(15(16)3)21-10-4-5-11-21/h4-8,10-11,14H,9,12-13H2,1-3H3,(H2,19,20,22)
• InChIKey: VQKUGYSUUVTWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC传统名: 1-[2-methyl-3-(pyrrol-1-yl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• 别名: N-[2-(isobutylsulfonyl)ethyl]-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.600681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6522117
• LogD (pH = 7.4): 2.6522114
• Log P: 2.6522117
• 摩尔折射率: 111.0166 cm^3
• 极化性: 39.468773 Å^3
• 极化表面积: 80.2 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: 2.97
• LOG S: -4.39
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7