2-methoxy-N-[2-methyl-3-({methyl[2-(methylsulfanyl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 466906
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: C(=O)(Nc1c(c(NC(=O)COC)ccc1)C)N(CCSC)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N(CCSC)C
• InChI: InChI=1S/C15H23N3O3S/c1-11-12(16-14(19)10-21-3)6-5-7-13(11)17-15(20)18(2)8-9-22-4/h5-7H,8-10H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: NUIMVZXXNDNGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-methyl-3-({methyl[2-(methylsulfanyl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-methoxy-N-[2-methyl-3-({methyl[2-(methylsulfanyl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: 2-methoxy-N-{2-methyl-3-[({methyl[2-(methylthio)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.783635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6941421
• LogD (pH = 7.4): 1.6941404
• Log P: 1.6941421
• 摩尔折射率: 92.8746 cm^3
• 极化性: 34.128506 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.9
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7