2-{3-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]phenoxy}acetamide

• ChemBase编号: 647699
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc(c1)OCC(=O)N)C1CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-14(24)23-17-11-19(15-6-3-2-4-7-15)27-20(12-17)16-8-5-9-18(10-16)26-13-21(22)25/h5,8-10,15,17,19-20H,2-4,6-7,11-13H2,1H3,(H2,22,25)(H,23,24)/t17-,19-,20+/m1/s1
• InChIKey: RZBJOYLSDIICBS-RLLQIKCJSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(2S,4R,6R)-6-cyclohexyl-4-acetamidooxan-2-yl]phenoxy}acetamide
• 别名: 2-{3-[(2S*,4R*,6R*)-4-(acetylamino)-6-cyclohexyltetrahydro-2H-pyran-2-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.0931635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6262337
• LogD (pH = 7.4): 1.6262338
• Log P: 1.6262338
• 摩尔折射率: 101.9061 cm^3
• 极化性: 40.285217 Å^3
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 6