4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 687032
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cc(=O)n2c3c1cccc3CCC2)C
• InChI: InChI=1S/C20H23N3O2/c1-3-16-11-17(25-21-16)13-22(2)12-15-10-19(24)23-9-5-7-14-6-4-8-18(15)20(14)23/h4,6,8,10-11H,3,5,7,9,12-13H2,1-2H3
• InChIKey: WBXSSFOEMJYXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7204173
• LogD (pH = 7.4): 2.2623315
• Log P: 2.5139613
• 摩尔折射率: 99.2397 cm^3
• 极化性: 37.168358 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.27
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5