4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 752360
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C19H23N3O3S/c1-4-16-18(26-13(2)20-16)19(24)22-9-8-21(17(23)12-22)11-14-6-5-7-15(10-14)25-3/h5-7,10H,4,8-9,11-12H2,1-3H3
• InChIKey: QAPIHRSFESAXPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403086
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5310355
• LogD (pH = 7.4): 1.5311099
• Log P: 1.5311109
• 摩尔折射率: 100.3884 cm^3
• 极化性: 38.15497 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5