1-(3,5-dimethylphenyl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 825328
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-11-7-12(2)9-14(8-11)21-6-5-20(10-15(21)22)17(23)16-13(3)19-18(24-4)25-16/h7-9H,5-6,10H2,1-4H3
• InChIKey: IBRNNGSMXQNMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3520885
• LogD (pH = 7.4): 2.3520885
• Log P: 2.3520885
• 摩尔折射率: 96.0415 cm^3
• 极化性: 36.258465 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: 1.53
• LOG S: -3.13
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3