2-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 692837
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(O)COCC1)C
• Canonical SMILES: OC1COCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C13H20N2O3/c1-9-5-14-12(10(2)13(9)17)7-15-3-4-18-8-11(16)6-15/h5,11,16H,3-4,6-8H2,1-2H3,(H,14,17)
• InChIKey: SNBVHKLPIUOWMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2510924
• LogD (pH = 7.4): -0.02004568
• Log P: 0.07992651
• 摩尔折射率: 70.4572 cm^3
• 极化性: 26.794514 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 0.66
• LOG S: -0.6
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2