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

• ChemBase编号: 723309
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H20N4O5/c1-11-16(24)20(12-4-3-5-13(8-12)26-2)7-6-19(11)15(23)10-21-14(22)9-18-17(21)25/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,18,25)
• InChIKey: JPACUCLKVCBFDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.796719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0922325
• LogD (pH = 7.4): -1.0922495
• Log P: -1.0922322
• 摩尔折射率: 90.1089 cm^3
• 极化性: 34.76162 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.98
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4