2-(oxan-2-ylmethyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 388024
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)CC1OCCCC1
• Canonical SMILES: O=c1c2cccc3c2c(n1CC1CCCCO1)ccc3
• InChI: InChI=1S/C17H17NO2/c19-17-14-8-3-5-12-6-4-9-15(16(12)14)18(17)11-13-7-1-2-10-20-13/h3-6,8-9,13H,1-2,7,10-11H2
• InChIKey: VDIIOHFCQUWXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxan-2-ylmethyl)-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-(oxan-2-ylmethyl)-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-(tetrahydro-2H-pyran-2-ylmethyl)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): 2.8085854
• LogD (pH = 7.4): 2.8085854
• Log P: 2.8085854
• 摩尔折射率: 77.9553 cm^3
• 极化性: 31.156284 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.09
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2