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

• ChemBase编号: 407618
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C20H26N4O4S/c1-23(13-18-21-7-9-29-18)19(25)11-16-20(26)22-6-8-24(16)12-14-4-5-15(27-2)10-17(14)28-3/h4-5,7,9-10,16H,6,8,11-13H2,1-3H3,(H,22,26)
• InChIKey: NNYQXGFYAUNGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.423361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.038018003
• LogD (pH = 7.4): 0.33856884
• Log P: 0.34628606
• 摩尔折射率: 109.6545 cm^3
• 极化性: 42.57786 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: 0.11
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6