N-[4-methyl-3-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 577952
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1C)NCCCSC
• Canonical SMILES: CSCCCNC(=O)Nc1cc(ccc1C)NC(=O)C
• InChI: InChI=1S/C14H21N3O2S/c1-10-5-6-12(16-11(2)18)9-13(10)17-14(19)15-7-4-8-20-3/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)(H2,15,17,19)
• InChIKey: IIMKACGWBKTUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[4-methyl-3-({[3-(methylsulfanyl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{4-methyl-3-[({[3-(methylthio)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.412076
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8604548
• LogD (pH = 7.4): 1.8604544
• Log P: 1.8604548
• 摩尔折射率: 86.2359 cm^3
• 极化性: 31.57841 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: 2.11
• LOG S: -3.16
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6