2-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 591336
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)c2cc(OCC(=O)N3CCCCC3)ccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cccc(c1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N2O5/c23-13-16-12-22(9-10-26-14-16)20(25)17-5-4-6-18(11-17)27-15-19(24)21-7-2-1-3-8-21/h4-6,11,16,23H,1-3,7-10,12-15H2
• InChIKey: SLFUHKIOJMVDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenoxy}-1-(piperidin-1-yl)ethanone
• 别名: {4-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.332819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22750919
• LogD (pH = 7.4): 0.2275093
• Log P: 0.22750932
• 摩尔折射率: 101.1594 cm^3
• 极化性: 38.887745 Å^3
• 极化表面积: 79.31 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: -0.13
• LOG S: -3.14
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5