N-phenyl-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: 189316
• 分子式: C20H26N2O7
• 平均质量: 406.42964
• 单一同位素质量: 406.17400118
• SMILES: [C@H]12[C@H](C(O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)Nc1ccccc1)OC(O2)(C)C
• Canonical SMILES: O=C(Nc1ccccc1)CNC(=O)C1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C20H26N2O7/c1-19(2)26-13-14(27-19)16-18(29-20(3,4)28-16)25-15(13)17(24)21-10-12(23)22-11-8-6-5-7-9-11/h5-9,13-16,18H,10H2,1-4H3,(H,21,24)(H,22,23)/t13-,14+,15?,16-,18-/m1/s1
• InChIKey: VLMQBLQREDZTPU-BJLQQYENSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-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-phenyl-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: 164245226
• PubChem CID: 16397298

理论计算性质

• Acid pKa: 12.201033
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1216031
• LogD (pH = 7.4): 1.121597
• Log P: 1.1216033
• 摩尔折射率: 101.2856 cm^3
• 极化性: 39.92187 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