1-[4-(5-ethenylpyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 332900
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: N1(C(=O)C)CC(CN(c2ncc(C=C)cc2)CC1)O
• Canonical SMILES: C=Cc1ccc(nc1)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C14H19N3O2/c1-3-12-4-5-14(15-8-12)17-7-6-16(11(2)18)9-13(19)10-17/h3-5,8,13,19H,1,6-7,9-10H2,2H3
• InChIKey: UMIHXCYSYIBUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-ethenylpyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5-ethenylpyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(5-vinyl-2-pyridinyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0021289322
• LogD (pH = 7.4): 0.618199
• Log P: 0.6384558
• 摩尔折射率: 74.6133 cm^3
• 极化性: 28.07788 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.69
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2