3-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-N,4-dimethylbenzamide

• ChemBase编号: 483980
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1C)NCCSC1CCCCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCCSC1CCCCC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13-8-9-14(17(22)19-2)12-16(13)21-18(23)20-10-11-24-15-6-4-3-5-7-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: MYGMZPRCYIGJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-N,4-dimethylbenzamide
• IUPAC传统名: 3-({[2-(cyclohexylsulfanyl)ethyl]carbamoyl}amino)-N,4-dimethylbenzamide
• 别名: 3-[({[2-(cyclohexylthio)ethyl]amino}carbonyl)amino]-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.371156
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.072908
• LogD (pH = 7.4): 3.0729077
• Log P: 3.0729082
• 摩尔折射率: 101.7492 cm^3
• 极化性: 38.008358 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 3.48
• LOG S: -4.72
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6