N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{[(1r,4r)-4-hydroxycyclohexyl]sulfamoyl}benzamide

• ChemBase编号: 461413
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S(=O)(=O)(N[C@@H]1CC[C@H](CC1)O)c1cc(C(=O)N(CCSC)C)ccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C17H26N2O4S2/c1-19(10-11-24-2)17(21)13-4-3-5-16(12-13)25(22,23)18-14-6-8-15(20)9-7-14/h3-5,12,14-15,18,20H,6-11H2,1-2H3/t14-,15-
• InChIKey: GQQBKOLXMWXSPZ-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{[(1r,4r)-4-hydroxycyclohexyl]sulfamoyl}benzamide
• IUPAC传统名: N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{[(1r,4r)-4-hydroxycyclohexyl]sulfamoyl}benzamide
• 别名: 3-{[(trans-4-hydroxycyclohexyl)amino]sulfonyl}-N-methyl-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.871632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3058498
• LogD (pH = 7.4): 1.3045697
• Log P: 1.3058662
• 摩尔折射率: 101.794 cm^3
• 极化性: 39.840176 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.71
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6