1-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 531636
• 分子式: C16H21N5O5
• 平均质量: 363.36844
• 单一同位素质量: 363.1542688
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N5O5/c1-25-8-5-12-17-15(26-19-12)11-3-2-6-20(9-11)14(23)10-21-7-4-13(22)18-16(21)24/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,18,22,24)
• InChIKey: PGZDHBFLVLZGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27793556
• LogD (pH = 7.4): -0.2798441
• Log P: -0.27791116
• 摩尔折射率: 91.0424 cm^3
• 极化性: 33.97634 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.07
• 极化表面积: 123.32 Å^2
• 可自由旋转的化学键: 6