2-(3,4-dimethylphenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 449612
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)COc2cc(c(cc2)C)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N2O4/c1-16-5-6-18(11-17(16)2)26-12-19(23)22-9-10-25-15-20(24,14-22)13-21-7-3-4-8-21/h5-6,11,24H,3-4,7-10,12-15H2,1-2H3
• InChIKey: LMQRXFJOIIDNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(3,4-dimethylphenoxy)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7830098
• LogD (pH = 7.4): -0.23339629
• Log P: 1.4601854
• 摩尔折射率: 100.7905 cm^3
• 极化性: 39.230507 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.65
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5