1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 757670
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C14H21N3O4/c1-10-5-11(2)17(14(20)15-10)7-13(19)16-3-4-21-9-12(6-16)8-18/h5,12,18H,3-4,6-9H2,1-2H3
• InChIKey: AUVXRXAYEVKDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.2994995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7010065
• LogD (pH = 7.4): -1.7010064
• Log P: -1.7010064
• 摩尔折射率: 77.8955 cm^3
• 极化性: 29.358858 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.45
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3