6-ethyl-3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 721324
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(O)COCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C15H22N2O4/c1-4-13-10(2)7-12(14(19)16(13)3)15(20)17-5-6-21-9-11(18)8-17/h7,11,18H,4-6,8-9H2,1-3H3
• InChIKey: MGFWZMDNGJMABO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.078377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41268924
• LogD (pH = 7.4): -0.41268855
• Log P: -0.41268843
• 摩尔折射率: 80.294 cm^3
• 极化性: 30.192333 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.14
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2