2-(2,5-dimethylphenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 601654
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-16-5-6-17(2)18(11-16)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: SCEYEIJWMXAMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(2,5-dimethylphenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4655738
• LogD (pH = 7.4): 0.08403954
• Log P: 1.7776217
• 摩尔折射率: 99.5503 cm^3
• 极化性: 38.54228 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.93
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4