(1R,9R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxamide

• ChemBase编号: 190373
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C1(C(=O)N[C@@]2(Oc3c([C@@H]1C2)cccc3)C)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(C1C(=O)N[C@]2(C[C@H]1c1ccccc1O2)C)Nc1ccccc1C
• InChI: InChI=1S/C20H20N2O3/c1-12-7-3-5-9-15(12)21-18(23)17-14-11-20(2,22-19(17)24)25-16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3,(H,21,23)(H,22,24)/t14?,17?,20-/m1/s1
• InChIKey: FLQBLCMWYJSTFH-CODVMQSSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-12-carboxamide
• IUPAC传统名: (1R,9R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-triene-12-carboxamide

登记号

• PubChem SID: 164246283
• PubChem CID: 16397513

理论计算性质

• Acid pKa: 10.549304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9842243
• LogD (pH = 7.4): 2.983955
• Log P: 2.9842277
• 摩尔折射率: 95.4767 cm^3
• 极化性: 36.200493 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds