3-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase编号: 338241
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(NC(=O)c2cc(CN3C(C(=O)NCC3)CCO)ccc2)ncc(s1)C
• Canonical SMILES: OCCC1C(=O)NCCN1Cc1cccc(c1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-10-20-18(26-12)21-16(24)14-4-2-3-13(9-14)11-22-7-6-19-17(25)15(22)5-8-23/h2-4,9-10,15,23H,5-8,11H2,1H3,(H,19,25)(H,20,21,24)
• InChIKey: ULFGMNQWUKWKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 3-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• 别名: 3-{[2-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.3141
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97723633
• LogD (pH = 7.4): 1.2944279
• Log P: 1.3004369
• 摩尔折射率: 101.6097 cm^3
• 极化性: 38.04534 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6