N-ethyl-N-(2-hydroxyethyl)-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase编号: 354344
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N(CCO)CC)C
• Canonical SMILES: OCCN(C(=O)C(n1c(=O)c2c3c1cccc3ccc2)C)CC
• InChI: InChI=1S/C18H20N2O3/c1-3-19(10-11-21)17(22)12(2)20-15-9-5-7-13-6-4-8-14(16(13)15)18(20)23/h4-9,12,21H,3,10-11H2,1-2H3
• InChIKey: TVKQTCATLRJDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.514352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2992907
• LogD (pH = 7.4): 1.2992907
• Log P: 1.2992907
• 摩尔折射率: 88.3346 cm^3
• 极化性: 34.83748 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5