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

• ChemBase编号: 791389
• 分子式: C16H24N2O5S2
• 平均质量: 388.50216
• 单一同位素质量: 388.11266388
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCOC2)ccc1)N(CCSC)C
• Canonical SMILES: CSCCN(S(=O)(=O)c1cccc(c1)C(=O)NCC1COCCO1)C
• InChI: InChI=1S/C16H24N2O5S2/c1-18(6-9-24-2)25(20,21)15-5-3-4-13(10-15)16(19)17-11-14-12-22-7-8-23-14/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,17,19)
• InChIKey: PXQUZNHOQPOVOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6876052
• LogD (pH = 7.4): 0.6876052
• Log P: 0.6876053
• 摩尔折射率: 98.8985 cm^3
• 极化性: 38.805653 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.02
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7