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

• ChemBase编号: 363471
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: c12n(cc(n1)CNC(=O)CC1N(Cc3ccc(cc3)OCC)CCNC1=O)cc(s2)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C22H27N5O3S/c1-3-30-18-6-4-16(5-7-18)13-26-9-8-23-21(29)19(26)10-20(28)24-11-17-14-27-12-15(2)31-22(27)25-17/h4-7,12,14,19H,3,8-11,13H2,1-2H3,(H,23,29)(H,24,28)
• InChIKey: NYLQAPZJCMRDFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.470473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70258915
• LogD (pH = 7.4): 1.4287573
• Log P: 1.4524676
• 摩尔折射率: 130.4963 cm^3
• 极化性: 45.660576 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 2.59
• LOG S: -2.98
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6