2-chloro-N-ethyl-5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 345875
• 分子式: C14H20ClN3O2S
• 平均质量: 329.8455
• 单一同位素质量: 329.09647558
• SMILES: c1(C(=O)NCC)c(ccc(NC(=O)NCCSCC)c1)Cl
• Canonical SMILES: CCSCCNC(=O)Nc1ccc(c(c1)C(=O)NCC)Cl
• InChI: InChI=1S/C14H20ClN3O2S/c1-3-16-13(19)11-9-10(5-6-12(11)15)18-14(20)17-7-8-21-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,19)(H2,17,18,20)
• InChIKey: MXAZJIFKSDPZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-N-ethyl-5-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-chloro-N-ethyl-5-[({[2-(ethylthio)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.979339
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.1816547
• LogD (pH = 7.4): 2.1816537
• Log P: 2.181655
• 摩尔折射率: 89.9466 cm^3
• 极化性: 33.36893 Å^3
• 极化表面积: 70.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 3
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 70.23 Å^2