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

• ChemBase编号: 520092
• 分子式: C12H17N3O5
• 平均质量: 283.28048
• 单一同位素质量: 283.11682066
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(O)COCC1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C12H17N3O5/c1-14-11(18)8(5-13-12(14)19)4-10(17)15-2-3-20-7-9(16)6-15/h5,9,16H,2-4,6-7H2,1H3,(H,13,19)
• InChIKey: ZDBOPUBXZXTBOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.557885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3201673
• LogD (pH = 7.4): -2.3204618
• Log P: -2.3201635
• 摩尔折射率: 68.1421 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: -1.12
• LOG S: -1.62
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 2