3-{methyl[1-(methylcarbamoyl)ethyl]sulfamoyl}-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 577142
• 分子式: C16H25N3O4S2
• 平均质量: 387.5174
• 单一同位素质量: 387.1286483
• SMILES: S(=O)(=O)(N(C(C(=O)NC)C)C)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N(C(C(=O)NC)C)C
• InChI: InChI=1S/C16H25N3O4S2/c1-12(15(20)17-2)19(3)25(22,23)14-8-5-7-13(11-14)16(21)18-9-6-10-24-4/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: RQLLKPNXSNKGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[1-(methylcarbamoyl)ethyl]sulfamoyl}-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 3-{methyl[1-(methylcarbamoyl)ethyl]sulfamoyl}-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 3-({methyl[1-methyl-2-(methylamino)-2-oxoethyl]amino}sulfonyl)-N-[3-(methylthio)propyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.891975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57266223
• LogD (pH = 7.4): 0.5726623
• Log P: 0.5726624
• 摩尔折射率: 101.1191 cm^3
• 极化性: 39.334747 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.94
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 8