2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 489749
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1cccc(c1OC)CN1CCNC(=O)C1CC(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H30N4O4S/c1-14-15(2)31-20(25-14)8-9-23-19(27)12-17-22(28)24-10-11-26(17)13-16-6-5-7-18(29-3)21(16)30-4/h5-7,17H,8-13H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: VJRRSKAHKCOUIL-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-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.615397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7217835
• LogD (pH = 7.4): 1.1282035
• Log P: 1.1368537
• 摩尔折射率: 119.105 cm^3
• 极化性: 46.08667 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.12
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7