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

• ChemBase编号: 784619
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: c12c(c3n(ccn3)CCn3cnnc3)cccc2c2c(o1)cccc2
• Canonical SMILES: n1ncn(c1)CCn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H15N5O/c1-2-7-17-14(4-1)15-5-3-6-16(18(15)25-17)19-20-8-9-24(19)11-10-23-12-21-22-13-23/h1-9,12-13H,10-11H2
• InChIKey: XHCHYNIELBZWJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8375171
• LogD (pH = 7.4): 2.2186286
• Log P: 2.2276986
• 摩尔折射率: 106.3366 cm^3
• 极化性: 38.41267 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 2.63
• LOG S: -4.96
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4