3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 576043
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: n1c(noc1COC)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N3O5S/c1-21-10-16-18-14(19-24-16)9-17-15(20)4-7-25-11-2-3-12-13(8-11)23-6-5-22-12/h2-3,8H,4-7,9-10H2,1H3,(H,17,20)
• InChIKey: PVFSLRPONMMWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.294327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1040897
• LogD (pH = 7.4): 1.1040847
• Log P: 1.1040899
• 摩尔折射率: 92.9599 cm^3
• 极化性: 35.44448 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8