2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide

• ChemBase编号: 481961
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: c12n(cc(n1)CNC(=O)CC1N(Cc3oc(cc3)C)CCNC1=O)cc(s2)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCc1nc2n(c1)cc(s2)C
• InChI: InChI=1S/C19H23N5O3S/c1-12-3-4-15(27-12)11-23-6-5-20-18(26)16(23)7-17(25)21-8-14-10-24-9-13(2)28-19(24)22-14/h3-4,9-10,16H,5-8,11H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: GBYYGBATTDZJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.342371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1455571
• LogD (pH = 7.4): 0.49478492
• Log P: 0.5131389
• 摩尔折射率: 116.8251 cm^3
• 极化性: 39.980133 Å^3
• 极化表面积: 91.88 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: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.6
• 极化表面积: 91.88 Å^2
• 可自由旋转的化学键: 6