1-[4-(methylsulfanyl)phenyl]-3-[(5-oxopyrrolidin-2-yl)methyl]-3-(propan-2-yl)urea

• ChemBase编号: 637325
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C16H23N3O2S/c1-11(2)19(10-13-6-9-15(20)17-13)16(21)18-12-4-7-14(22-3)8-5-12/h4-5,7-8,11,13H,6,9-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: AHSNIMDHIVWNOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.368971
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0349958
• LogD (pH = 7.4): 2.0349953
• Log P: 2.0349958
• 摩尔折射率: 91.2765 cm^3
• 极化性: 34.601597 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: 0.47
• LOG S: -1.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5