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

• ChemBase编号: 375085
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H25ClN2O3/c19-16-5-3-15(4-6-16)11-17(22)21-9-10-24-14-18(23,13-21)12-20-7-1-2-8-20/h3-6,23H,1-2,7-14H2
• InChIKey: ZSRJHMHJRPQPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(4-chlorophenyl)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): -1.8883718
• LogD (pH = 7.4): -0.33875856
• Log P: 1.3548236
• 摩尔折射率: 94.2727 cm^3
• 极化性: 36.898926 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: 2.47
• LOG S: -2.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4