2-ethyl-4-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-5-carboxamide

• ChemBase编号: 591641
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1c(nc(o1)CC)C)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCCc1c2cccc3c2n(c1C)CCC3
• InChI: InChI=1S/C21H25N3O2/c1-4-18-23-13(2)20(26-18)21(25)22-11-10-16-14(3)24-12-6-8-15-7-5-9-17(16)19(15)24/h5,7,9H,4,6,8,10-12H2,1-3H3,(H,22,25)
• InChIKey: BEKFQZVFNXWVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-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-5-carboxamide
• IUPAC传统名: 2-ethyl-4-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-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.941241
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8840156
• LogD (pH = 7.4): 2.8840163
• Log P: 2.8840163
• 摩尔折射率: 102.6902 cm^3
• 极化性: 39.39482 Å^3
• 极化表面积: 60.06 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: 2.81
• LOG S: -4.17
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5