1-(3-methoxyphenyl)-6-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-one

• ChemBase编号: 660484
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12n(c(c(n1)C)CN1CC(=O)N(c3cc(OC)ccc3)C(C1)C)ccs2
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H22N4O2S/c1-13-10-21(11-17-14(2)20-19-22(17)7-8-26-19)12-18(24)23(13)15-5-4-6-16(9-15)25-3/h4-9,13H,10-12H2,1-3H3
• InChIKey: LFPSCQOEYKHDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.503677
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3870891
• LogD (pH = 7.4): 1.6452514
• Log P: 1.6497489
• 摩尔折射率: 112.9149 cm^3
• 极化性: 38.901146 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.11
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3