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

• ChemBase编号: 355882
• 分子式: C20H23FN6O3S
• 平均质量: 446.4984232
• 单一同位素质量: 446.15363785
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CC1N(Cc2c(cc(cc2)OC)F)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C20H23FN6O3S/c1-12-25-27-11-14(24-20(27)31-12)9-23-18(28)8-17-19(29)22-5-6-26(17)10-13-3-4-15(30-2)7-16(13)21/h3-4,7,11,17H,5-6,8-10H2,1-2H3,(H,22,29)(H,23,28)
• InChIKey: FHJSDVXAXJOPIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.635593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.50270045
• LogD (pH = 7.4): 0.7017765
• Log P: 0.70501196
• 摩尔折射率: 133.4452 cm^3
• 极化性: 42.729538 Å^3
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.36
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6