N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 431249
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1nnc(o1)C
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1nnc(o1)C
• InChI: InChI=1S/C21H21N3O2/c1-14-23-24-21(26-14)13-22-20(25)12-19-17-8-4-2-6-15(17)10-11-16-7-3-5-9-18(16)19/h2-9,19H,10-13H2,1H3,(H,22,25)
• InChIKey: UEKBUJLJKSZASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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][7]annulen-5-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.877351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.35838
• LogD (pH = 7.4): 2.358379
• Log P: 2.35838
• 摩尔折射率: 100.9152 cm^3
• 极化性: 37.75386 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 1.75
• LOG S: -5.01
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4