3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-methyl-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 585847
• 分子式: C16H23N3O4S2
• 平均质量: 385.50152
• 单一同位素质量: 385.11299823
• SMILES: S(=O)(=O)(NCC(=O)NC1CC1)c1cc(C(=O)N(CCSC)C)ccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)NCC(=O)NC1CC1)C
• InChI: InChI=1S/C16H23N3O4S2/c1-19(8-9-24-2)16(21)12-4-3-5-14(10-12)25(22,23)17-11-15(20)18-13-6-7-13/h3-5,10,13,17H,6-9,11H2,1-2H3,(H,18,20)
• InChIKey: QUOOUWYJPZDBDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8534155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25357836
• LogD (pH = 7.4): 0.25224364
• Log P: 0.2535955
• 摩尔折射率: 99.125 cm^3
• 极化性: 38.62006 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: -0.31
• LOG S: -3.06
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 8