5-(2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 605370
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(Cc2cc(OC)ccc2)CC1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)CC1C(=O)N(C(=O)N1C)C
• InChI: InChI=1S/C19H26N4O4/c1-20-16(18(25)21(2)19(20)26)12-17(24)23-9-7-22(8-10-23)13-14-5-4-6-15(11-14)27-3/h4-6,11,16H,7-10,12-13H2,1-3H3
• InChIKey: LOMVQLPGKWURSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(3-methoxybenzyl)-1-piperazinyl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.18101
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2046934
• LogD (pH = 7.4): -0.09351289
• Log P: -0.021585057
• 摩尔折射率: 100.1103 cm^3
• 极化性: 38.67942 Å^3
• 极化表面积: 73.4 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: 0
• Log P: -0.47
• LOG S: -2.84
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5