2-(3-chloro-4-hydroxyphenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 817866
• 分子式: C14H18ClNO4
• 平均质量: 299.75002
• 单一同位素质量: 299.09243574
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H18ClNO4/c15-12-5-10(1-2-13(12)18)6-14(19)16-3-4-20-9-11(7-16)8-17/h1-2,5,11,17-18H,3-4,6-9H2
• InChIKey: LQPDBNXHGCSOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 2-chloro-4-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69547874
• LogD (pH = 7.4): 0.58637094
• Log P: 0.69706637
• 摩尔折射率: 75.6911 cm^3
• 极化性: 29.418173 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.17
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3