1-{3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 420992
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: N1(C(=O)CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-27-14-5-3-2-4-13(14)22-11-10-21(12-17(22)25)16(24)7-9-20-8-6-15(23)19-18(20)26/h2-6,8H,7,9-12H2,1H3,(H,19,23,26)
• InChIKey: PHCLZWVILHDHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82907784
• LogD (pH = 7.4): -0.83091563
• Log P: -0.8290543
• 摩尔折射率: 95.2376 cm^3
• 极化性: 36.33928 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.87
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 5