3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 780067
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H20N2O4/c1-9-5-10(2)15-13(18)12(9)14(19)16-3-4-20-8-11(6-16)7-17/h5,11,17H,3-4,6-8H2,1-2H3,(H,15,18)
• InChIKey: NMQIAEVPKBSGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -1.39
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: -1.37

JChem

• 摩尔折射率: 75.7605 cm^3
• 极化性: 28.361134 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.0339155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.16487
• LogD (pH = 7.4): -1.1649575
• Log P: -1.1648681