N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase编号: 700683
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c12nc(cn1CCS2)CNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C21H27N5O2S/c27-19(23-14-17-15-26-11-12-29-21(26)24-17)13-18-20(28)22-8-10-25(18)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,15,18H,4,7-14H2,(H,22,28)(H,23,27)
• InChIKey: MNKJGQKSRFUXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.697586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05997422
• LogD (pH = 7.4): 1.3530006
• Log P: 1.5071579
• 摩尔折射率: 114.4477 cm^3
• 极化性: 44.23617 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.14
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8