1-{4-[2-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 396244
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)N1CC(O)COCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C20H28N2O6/c1-26-14-19(24)21-8-6-16(7-9-21)28-18-5-3-2-4-17(18)20(25)22-10-11-27-13-15(23)12-22/h2-5,15-16,23H,6-14H2,1H3
• InChIKey: LTSUPCVILMAXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[2-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-(2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}benzoyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65568954
• LogD (pH = 7.4): -0.6556896
• Log P: -0.6556895
• 摩尔折射率: 102.6057 cm^3
• 极化性: 39.618034 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.64
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 5