N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 591644
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c1-2-27-16-25-26-22(27)13-14-24-23(28)15-21-19-9-5-3-7-17(19)11-12-18-8-4-6-10-20(18)21/h3-10,16,21H,2,11-15H2,1H3,(H,24,28)
• InChIKey: JNVUNMDJYPDMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.719397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9922888
• LogD (pH = 7.4): 2.9924488
• Log P: 2.9924507
• 摩尔折射率: 113.0646 cm^3
• 极化性: 42.268127 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6