1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 428062
• 分子式: C12H17N3O5
• 平均质量: 283.28048
• 单一同位素质量: 283.11682066
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N3O5/c1-8-4-15(12(19)13-11(8)18)6-10(17)14-2-3-20-7-9(16)5-14/h4,9,16H,2-3,5-7H2,1H3,(H,13,18,19)
• InChIKey: HYLSTYIAXNYZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.0013685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9665205
• LogD (pH = 7.4): -1.9675807
• Log P: -1.966507
• 摩尔折射率: 67.9603 cm^3
• 极化性: 26.265478 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.1
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 2