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

• ChemBase编号: 505184
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)Cc2c(OCC)cccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCOc1ccccc1CC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H30N2O4/c1-2-26-18-8-4-3-7-17(18)13-19(23)22-11-12-25-16-20(24,15-22)14-21-9-5-6-10-21/h3-4,7-8,24H,2,5-6,9-16H2,1H3
• InChIKey: REMICOUMSQFPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethoxyphenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(2-ethoxyphenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.29328
• LogD (pH = 7.4): -0.7436665
• Log P: 0.94991565
• 摩尔折射率: 100.6797 cm^3
• 极化性: 39.379997 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.6
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6