4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 845545
• 分子式: C18H15N3O
• 平均质量: 289.3312
• 单一同位素质量: 289.12151212
• SMILES: c12oc3c(c2cccc1C1c2nc[nH]c2CCN1)cccc3
• Canonical SMILES: c1[nH]c2c(n1)C(NCC2)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C18H15N3O/c1-2-7-15-11(4-1)12-5-3-6-13(18(12)22-15)16-17-14(8-9-19-16)20-10-21-17/h1-7,10,16,19H,8-9H2,(H,20,21)
• InChIKey: HASWYTPQUJNKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-dibenzo[b,d]furan-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942834
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.554377
• LogD (pH = 7.4): 1.9854839
• Log P: 2.3402154
• 摩尔折射率: 84.5628 cm^3
• 极化性: 34.956104 Å^3
• 极化表面积: 53.85 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.71
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 1