3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]propanamide

• ChemBase编号: 840352
• 分子式: C16H21NO5S2
• 平均质量: 371.47164
• 单一同位素质量: 371.08611478
• SMILES: S1(=O)(=O)CC(CNC(=O)CCSc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(NCC1CCS(=O)(=O)C1)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H21NO5S2/c18-16(17-10-12-4-8-24(19,20)11-12)3-7-23-13-1-2-14-15(9-13)22-6-5-21-14/h1-2,9,12H,3-8,10-11H2,(H,17,18)
• InChIKey: SHIZSCJHRNMEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.876758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04017913
• LogD (pH = 7.4): 0.040179163
• Log P: 0.040179174
• 摩尔折射率: 93.2746 cm^3
• 极化性: 37.135696 Å^3
• 极化表面积: 81.7 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.8
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 6