(1R,9R)-9-methyl-N-(4-methylphenyl)-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase编号: 193452
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: [C@]12(N(C(=O)C([C@@H](C2)c2c(O1)cccc2)C(=O)Nc1ccc(cc1)C)CC=C)C
• Canonical SMILES: C=CCN1C(=O)C(C(=O)Nc2ccc(cc2)C)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C23H24N2O3/c1-4-13-25-22(27)20(21(26)24-16-11-9-15(2)10-12-16)18-14-23(25,3)28-19-8-6-5-7-17(18)19/h4-12,18,20H,1,13-14H2,2-3H3,(H,24,26)/t18?,20?,23-/m1/s1
• InChIKey: ITYCOBHEGFQMOE-KXNZUKPASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-9-methyl-N-(4-methylphenyl)-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC传统名: (1R,9R)-9-methyl-N-(4-methylphenyl)-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide

登记号

• PubChem SID: 164249362
• PubChem CID: 16398101

理论计算性质

• Acid pKa: 12.921475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9391537
• LogD (pH = 7.4): 3.9391522
• Log P: 3.9391537
• 摩尔折射率: 109.5361 cm^3
• 极化性: 41.48104 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 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