1-{4-[4-methoxy-2-(1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 674881
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(=O)N2CCCOCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCOCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-15(23)21-9-6-16(7-10-21)27-19-5-4-17(25-2)14-18(19)20(24)22-8-3-12-26-13-11-22/h4-5,14,16H,3,6-13H2,1-2H3
• InChIKey: JZRXXFAULKZRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methoxy-2-(1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-methoxy-2-(1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.051055335
• LogD (pH = 7.4): 0.05105546
• Log P: 0.05105546
• 摩尔折射率: 101.5184 cm^3
• 极化性: 38.94384 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.76
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4