2-methoxy-N,N-dimethyl-5-({methyl[2-(phenylsulfanyl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 792704
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N(C)C)cc(NC(=O)N(CCSc2ccccc2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C20H25N3O3S/c1-22(2)19(24)17-14-15(10-11-18(17)26-4)21-20(25)23(3)12-13-27-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,21,25)
• InChIKey: YODYQISVWANLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-({methyl[2-(phenylsulfanyl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-({methyl[2-(phenylsulfanyl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-[({methyl[2-(phenylthio)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.6778345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6353364
• LogD (pH = 7.4): 2.6353364
• Log P: 2.6353366
• 摩尔折射率: 111.7772 cm^3
• 极化性: 41.700806 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7