1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 642434
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(O)COCC1
• Canonical SMILES: CN(CC(=O)N1CCOCC(C1)O)Cc1ccncc1
• InChI: InChI=1S/C14H21N3O3/c1-16(8-12-2-4-15-5-3-12)10-14(19)17-6-7-20-11-13(18)9-17/h2-5,13,18H,6-11H2,1H3
• InChIKey: PWVOYGXSBHEAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 4-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4048626
• LogD (pH = 7.4): -1.1424097
• Log P: -1.0334724
• 摩尔折射率: 75.181 cm^3
• 极化性: 29.339088 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -0.7
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4