2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide

• ChemBase编号: 750710
• 分子式: C21H26N6O3S
• 平均质量: 442.53454
• 单一同位素质量: 442.17870972
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)CC1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C21H26N6O3S/c1-14-25-27-13-16(24-21(27)31-14)6-7-22-19(28)11-18-20(29)23-8-9-26(18)12-15-4-3-5-17(10-15)30-2/h3-5,10,13,18H,6-9,11-12H2,1-2H3,(H,22,28)(H,23,29)
• InChIKey: UMTZFNYBXKYJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide

理论计算性质

JChem

• Log P: 0.7993228
• 摩尔折射率: 137.9282 cm^3
• 极化性: 44.81667 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.823825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.034715507
• LogD (pH = 7.4): 0.77390313

Provided by Chembridge

• Log P: 2.0
• LOG S: -2.51
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2