4-(1,3-benzothiazole-6-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 510830
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C20H19N3O3S/c1-13-10-23(15-4-6-16(26-2)7-5-15)19(24)11-22(13)20(25)14-3-8-17-18(9-14)27-12-21-17/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: UKEGXXBUIHZYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-benzothiazole-6-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(1,3-benzothiazole-6-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-(1,3-benzothiazol-6-ylcarbonyl)-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.285801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2751215
• LogD (pH = 7.4): 2.2751932
• Log P: 2.2751942
• 摩尔折射率: 102.3913 cm^3
• 极化性: 40.250313 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.06
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3