2-(4-acetylphenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 321037
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-16(23)17-4-6-18(7-5-17)27-12-19(24)22-10-11-26-15-20(25,14-22)13-21-8-2-3-9-21/h4-7,25H,2-3,8-15H2,1H3
• InChIKey: SFMPPNJJIAOASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 1-(4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.263802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.252205
• LogD (pH = 7.4): -1.7025915
• Log P: -0.009009796
• 摩尔折射率: 101.1109 cm^3
• 极化性: 39.45787 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6