N-(4-methylphenyl)-2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}acetamide

• ChemBase编号: 188855
• 分子式: C21H28N2O7
• 平均质量: 420.45622
• 单一同位素质量: 420.18965125
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1ccc(cc1)C)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C21H28N2O7/c1-11-6-8-12(9-7-11)23-13(24)10-22-18(25)16-14-15(28-20(2,3)27-14)17-19(26-16)30-21(4,5)29-17/h6-9,14-17,19H,10H2,1-5H3,(H,22,25)(H,23,24)/t14-,15+,16?,17-,19-/m1/s1
• InChIKey: XONWMSWHZVECLR-XTMPTPMBSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide
• IUPAC传统名: N-(4-methylphenyl)-2-{[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide

登记号

• PubChem SID: 164244765
• PubChem CID: 16397197

理论计算性质

• Acid pKa: 12.271254
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6350245
• LogD (pH = 7.4): 1.6350194
• Log P: 1.6350245
• 摩尔折射率: 106.3268 cm^3
• 极化性: 41.67541 Å^3
• 极化表面积: 104.35 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