6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazo[4,5-b]pyridine

• ChemBase编号: 338949
• 分子式: C15H13N3O2
• 平均质量: 267.28262
• 单一同位素质量: 267.10077667
• SMILES: n1c2c([nH]c1C)cc(c1cc3c(OCCO3)cc1)cn2
• Canonical SMILES: Cc1[nH]c2c(n1)ncc(c2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H13N3O2/c1-9-17-12-6-11(8-16-15(12)18-9)10-2-3-13-14(7-10)20-5-4-19-13/h2-3,6-8H,4-5H2,1H3,(H,16,17,18)
• InChIKey: XSIVJYUBCAFSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazo[4,5-b]pyridine
• IUPAC传统名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazo[4,5-b]pyridine
• 别名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.01937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.638544
• LogD (pH = 7.4): 1.6500176
• Log P: 1.6502588
• 摩尔折射率: 74.9187 cm^3
• 极化性: 30.116407 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.88
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 1