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

• ChemBase编号: 515761
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: c1(C(=O)N2CC(COCC2)CO)cc(=O)n(cc1)CC
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C14H20N2O4/c1-2-15-4-3-12(7-13(15)18)14(19)16-5-6-20-10-11(8-16)9-17/h3-4,7,11,17H,2,5-6,8-10H2,1H3
• InChIKey: PFNPXHQIELPBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1820086
• LogD (pH = 7.4): -1.1820073
• Log P: -1.1820073
• 摩尔折射率: 75.2296 cm^3
• 极化性: 28.361134 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.13
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3