4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 363598
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(c2cc3c(OCCO3)cc2)cc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)c1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C20H19N3O2/c1-3-14(19-20-16(7-8-21-19)22-12-23-20)4-2-13(1)15-5-6-17-18(11-15)25-10-9-24-17/h1-6,11-12,19,21H,7-10H2,(H,22,23)
• InChIKey: DOVJFHHAPMQXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.559978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09858133
• LogD (pH = 7.4): 1.8581159
• Log P: 2.3474357
• 摩尔折射率: 95.2465 cm^3
• 极化性: 38.24281 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.9
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 2