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

• ChemBase编号: 848673
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20N4O5/c1-27-14-4-2-3-13(9-14)10-20-7-8-21(11-16(20)24)17(25)12-22-6-5-15(23)19-18(22)26/h2-6,9H,7-8,10-12H2,1H3,(H,19,23,26)
• InChIKey: NPXNCESHCCODRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9995767
• LogD (pH = 7.4): -1.0014799
• Log P: -0.99955237
• 摩尔折射率: 95.3732 cm^3
• 极化性: 36.346947 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: -0.6
• LOG S: -2.71
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 5