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

• ChemBase编号: 546242
• 分子式: C16H12N2O2
• 平均质量: 264.27868
• 单一同位素质量: 264.08987763
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C16H12N2O2/c1-10-17-12(9-20-10)8-18-14-7-3-5-11-4-2-6-13(15(11)14)16(18)19/h2-7,9H,8H2,1H3
• InChIKey: ZEEULAMVKOEPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-1,3-oxazol-4-yl)methyl]-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-methyl-1,3-oxazol-4-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]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): 1.8163221
• LogD (pH = 7.4): 1.8163286
• Log P: 1.8163288
• 摩尔折射率: 74.3401 cm^3
• 极化性: 29.297213 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.35
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2