3-[(2-hydroxyadamantan-2-yl)methyl]-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase编号: 710231
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C1(C2CC3CC1CC(C2)C3)(CNC(=O)Nc1ccc(SC)cc1)O
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NCC1(O)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C19H26N2O2S/c1-24-17-4-2-16(3-5-17)21-18(22)20-11-19(23)14-7-12-6-13(9-14)10-15(19)8-12/h2-5,12-15,23H,6-11H2,1H3,(H2,20,21,22)
• InChIKey: KXOBRFSRKRHNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyadamantan-2-yl)methyl]-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(2-hydroxyadamantan-2-yl)methyl]-1-[4-(methylsulfanyl)phenyl]urea
• 别名: N-[(2-hydroxy-2-adamantyl)methyl]-N'-[4-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.4579735
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.1387732
• LogD (pH = 7.4): 3.1387727
• Log P: 3.1387732
• 摩尔折射率: 98.8854 cm^3
• 极化性: 38.07456 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.4
• LOG S: -4.63
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4