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

• ChemBase编号: 620299
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n(cnn1)CC)CN(Cc1c2oc3c(c2ccc1)cccc3)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cccc2c1oc1c2cccc1)C
• InChI: InChI=1S/C19H20N4O/c1-3-23-13-20-21-18(23)12-22(2)11-14-7-6-9-16-15-8-4-5-10-17(15)24-19(14)16/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: DZVKLWOZIQVSQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0561411
• LogD (pH = 7.4): 2.2908568
• Log P: 2.3918457
• 摩尔折射率: 96.5254 cm^3
• 极化性: 38.47037 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.07
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5