2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 830026
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(nc(cs1)C(=O)N)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H18N4O3S/c1-23-12-4-2-3-11(7-12)8-19-5-6-20(9-14(19)21)16-18-13(10-24-16)15(17)22/h2-4,7,10H,5-6,8-9H2,1H3,(H2,17,22)
• InChIKey: JLAYYUHSHVFFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.203139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1744918
• LogD (pH = 7.4): 1.1744928
• Log P: 1.1744928
• 摩尔折射率: 90.6817 cm^3
• 极化性: 33.967937 Å^3
• 极化表面积: 88.76 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: -0.57
• LOG S: -2.55
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5