3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 470206
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c12cc(SCCC(=O)NCc3ncc(nc3)C)ccc1OCCO2
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N3O3S/c1-12-9-19-13(10-18-12)11-20-17(21)4-7-24-14-2-3-15-16(8-14)23-6-5-22-15/h2-3,8-10H,4-7,11H2,1H3,(H,20,21)
• InChIKey: YZGQHNVKWWPTAK-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-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.553327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64450216
• LogD (pH = 7.4): 0.6445171
• Log P: 0.64451736
• 摩尔折射率: 91.6945 cm^3
• 极化性: 35.837425 Å^3
• 极化表面积: 73.34 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: 1.52
• LOG S: -3.01
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6