methyl 2-{2-[(2S,4R,6R)-6-tert-butyl-4-acetamidooxan-2-yl]phenoxy}acetate

• ChemBase编号: 352372
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C(C)(C)C)c1c(OCC(=O)OC)cccc1
• Canonical SMILES: COC(=O)COc1ccccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C(C)(C)C
• InChI: InChI=1S/C20H29NO5/c1-13(22)21-14-10-17(26-18(11-14)20(2,3)4)15-8-6-7-9-16(15)25-12-19(23)24-5/h6-9,14,17-18H,10-12H2,1-5H3,(H,21,22)/t14-,17-,18+/m0/s1
• InChIKey: COMNFQGUZHDFJR-JCGIZDLHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(2S,4R,6R)-6-tert-butyl-4-acetamidooxan-2-yl]phenoxy}acetate
• IUPAC传统名: methyl 2-{2-[(2S,4R,6R)-6-tert-butyl-4-acetamidooxan-2-yl]phenoxy}acetate
• 别名: methyl {2-[(2S*,4R*,6R*)-4-(acetylamino)-6-tert-butyltetrahydro-2H-pyran-2-yl]phenoxy}acetate

理论计算性质

JChem

• Acid pKa: 15.436589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0870912
• LogD (pH = 7.4): 2.0870912
• Log P: 2.0870912
• 摩尔折射率: 97.2503 cm^3
• 极化性: 38.735493 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.13
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7