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

• ChemBase编号: 763218
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H22N4O5/c1-27-14-4-2-3-13(9-14)10-20-7-8-21(11-16(20)24)17(25)12-22-15(23)5-6-19-18(22)26/h2-4,9H,5-8,10-12H2,1H3,(H,19,26)
• InChIKey: MLBWCTAWUFBYBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3574691
• LogD (pH = 7.4): -1.3574697
• Log P: -1.3574691
• 摩尔折射率: 95.1494 cm^3
• 极化性: 36.596268 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: -1.66
• LOG S: -1.82
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5