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

• ChemBase编号: 379885
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N2CC(=O)N(c3c(OC)cccc3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(C(=O)C1)c1ccccc1OC)C
• InChI: InChI=1S/C18H22N4O3S/c1-4-19-18-20-12(2)16(26-18)17(24)21-9-10-22(15(23)11-21)13-7-5-6-8-14(13)25-3/h5-8H,4,9-11H2,1-3H3,(H,19,20)
• InChIKey: WDUUSDYWHVFRLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1546528
• LogD (pH = 7.4): 1.1548295
• Log P: 1.1548318
• 摩尔折射率: 100.9015 cm^3
• 极化性: 37.543434 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.75
• LOG S: -2.57
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5