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

• ChemBase编号: 853990
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O5/c1-24-16-6-2-3-7-17(16)26-12-18(22)21-10-11-25-15-19(23,14-21)13-20-8-4-5-9-20/h2-3,6-7,23H,4-5,8-15H2,1H3
• InChIKey: ZORUFEZFZJXXJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9675238
• LogD (pH = 7.4): -1.4179103
• Log P: 0.27567142
• 摩尔折射率: 97.1713 cm^3
• 极化性: 38.243603 Å^3
• 极化表面积: 71.47 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: 1.33
• LOG S: -2.67
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6