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

• ChemBase编号: 731081
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12oc3c(c1cccc2CN1CCN(CCn2ncnc2)CC1)cccc3
• Canonical SMILES: c1ncn(n1)CCN1CCN(CC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H23N5O/c1-2-7-20-18(5-1)19-6-3-4-17(21(19)27-20)14-25-10-8-24(9-11-25)12-13-26-16-22-15-23-26/h1-7,15-16H,8-14H2
• InChIKey: LOJIYVSDMMOXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52786666
• LogD (pH = 7.4): 1.1846017
• Log P: 2.4828248
• 摩尔折射率: 117.9861 cm^3
• 极化性: 42.93387 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5