2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 609539
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(Cc1oncc1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C20H26N4O5/c1-23(13-15-7-8-22-29-15)18(25)11-16-20(26)21-9-10-24(16)12-14-5-4-6-17(27-2)19(14)28-3/h4-8,16H,9-13H2,1-3H3,(H,21,26)
• InChIKey: AJSWAHMRGFNNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(5-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.4680805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4862482
• LogD (pH = 7.4): -0.1088703
• Log P: -0.10112664
• 摩尔折射率: 106.4386 cm^3
• 极化性: 40.792885 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.48
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6