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

• ChemBase编号: 742207
• 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)c1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)C(=O)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C19H21N3O2/c1-12-11-17(24-21-12)19(23)20-9-8-15-13(2)22-10-4-6-14-5-3-7-16(15)18(14)22/h3,5,7,11H,4,6,8-10H2,1-2H3,(H,20,23)
• InChIKey: AMZVQPHJYWYFRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4830682
• LogD (pH = 7.4): 2.4830372
• Log P: 2.4830697
• 摩尔折射率: 94.3552 cm^3
• 极化性: 35.788017 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: 2.35
• LOG S: -3.57
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4