3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 853340
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N5O3S2/c1-20-15(17-18-19-20)25-9-5-16-14(21)4-8-24-11-2-3-12-13(10-11)23-7-6-22-12/h2-3,10H,4-9H2,1H3,(H,16,21)
• InChIKey: DLAYPSKGKCRSLD-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-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.7725115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3765155
• LogD (pH = 7.4): 1.3765155
• Log P: 1.3765155
• 摩尔折射率: 111.3274 cm^3
• 极化性: 37.673855 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.76
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8