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

• ChemBase编号: 367272
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(Cc1oncc1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2ccno2)C)cc(c1)OC
• InChI: InChI=1S/C20H26N4O5/c1-23(13-15-4-5-22-29-15)19(25)11-18-20(26)21-6-7-24(18)12-14-8-16(27-2)10-17(9-14)28-3/h4-5,8-10,18H,6-7,11-13H2,1-3H3,(H,21,26)
• InChIKey: VCNZQHCUIGOJIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.457812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5572901
• LogD (pH = 7.4): -0.11118523
• Log P: -0.10112664
• 摩尔折射率: 106.4386 cm^3
• 极化性: 40.79123 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: 0.99
• LOG S: -0.05
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6