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

• ChemBase编号: 845106
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: N1(C(=O)COc2cc(Cl)ccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H25ClN2O4/c19-15-4-3-5-16(10-15)25-11-17(22)21-8-9-24-14-18(23,13-21)12-20-6-1-2-7-20/h3-5,10,23H,1-2,6-9,11-14H2
• InChIKey: XWPZQPPHYTVXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(3-chlorophenoxy)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): -2.205808
• LogD (pH = 7.4): -0.6561944
• Log P: 1.0373874
• 摩尔折射率: 95.5129 cm^3
• 极化性: 37.610355 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: 2.33
• LOG S: -2.31
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5