2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 395815
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: n1c(scc1CNC(=O)CC1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(C)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCc2csc(n2)C(C)C)cc(c1)OC
• InChI: InChI=1S/C22H30N4O4S/c1-14(2)22-25-16(13-31-22)11-24-20(27)10-19-21(28)23-5-6-26(19)12-15-7-17(29-3)9-18(8-15)30-4/h7-9,13-14,19H,5-6,10-12H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: PXLJALVWFWMVQO-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-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.463251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0517377
• LogD (pH = 7.4): 1.487816
• Log P: 1.4975023
• 摩尔折射率: 118.5507 cm^3
• 极化性: 46.163097 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: 2.6
• LOG S: -2.3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6