2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 315988
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)CCn1c(ncc1)C
• Canonical SMILES: O=c1c2cccc3c2c(n1CCn1ccnc1C)ccc3
• InChI: InChI=1S/C17H15N3O/c1-12-18-8-9-19(12)10-11-20-15-7-3-5-13-4-2-6-14(16(13)15)17(20)21/h2-9H,10-11H2,1H3
• InChIKey: KCTQYAHHVRDRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.963743
• LogD (pH = 7.4): 1.7341124
• Log P: 1.9754193
• 摩尔折射率: 81.4808 cm^3
• 极化性: 31.998716 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.64
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3