5-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 744166
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1ncoc1C)C
• Canonical SMILES: O=C(c1ncoc1C)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C19H21N3O2/c1-12-15(8-9-20-19(23)17-13(2)24-11-21-17)16-7-3-5-14-6-4-10-22(12)18(14)16/h3,5,7,11H,4,6,8-10H2,1-2H3,(H,20,23)
• InChIKey: LVGIXENGOBIGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.252317
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.594456
• LogD (pH = 7.4): 2.594456
• Log P: 2.5944562
• 摩尔折射率: 93.9313 cm^3
• 极化性: 35.78763 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.78
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4