3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase编号: 664971
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S(=O)(=O)(N(CCNC(=O)CCSc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O5S2/c1-17(24(2,19)20)7-6-16-15(18)5-10-23-12-3-4-13-14(11-12)22-9-8-21-13/h3-4,11H,5-10H2,1-2H3,(H,16,18)
• InChIKey: WVRDINWGFUFFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-{2-[methyl(methylsulfonyl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.891819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.116875336
• LogD (pH = 7.4): -0.11687533
• Log P: -0.11687531
• 摩尔折射率: 93.2177 cm^3
• 极化性: 37.1754 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: 1.74
• LOG S: -3.42
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7