3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 623958
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c12c([nH]cn1)CCN(C(=O)CCSc1cc3c(OCCO3)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N3O3S/c21-17(20-5-3-13-14(10-20)19-11-18-13)4-8-24-12-1-2-15-16(9-12)23-7-6-22-15/h1-2,9,11H,3-8,10H2,(H,18,19)
• InChIKey: LENPPTQSAJKFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25357857
• LogD (pH = 7.4): 0.7682147
• Log P: 0.78488624
• 摩尔折射率: 92.5658 cm^3
• 极化性: 35.637325 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.37
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4