1-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 737742
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C14H19N3O4/c1-11(18)15-6-7-17(9-12(19)8-15)14(21)10-16-5-3-2-4-13(16)20/h2-5,12,19H,6-10H2,1H3
• InChIKey: BKBLJIUREFLZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]pyridin-2-one
• 别名: 1-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]pyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -1.92
• LOG S: -1.01
• 极化表面积: 82.85 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.471092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1973903
• LogD (pH = 7.4): -2.1973903
• Log P: -2.1973903
• 摩尔折射率: 76.926 cm^3
• 极化性: 28.909798 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2