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

• ChemBase编号: 725883
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: c12n(cc(n1)CNC(=O)CC1N(Cc3cc4c(cc3)cccc4)CCNC1=O)cc(s2)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C24H25N5O2S/c1-16-13-29-15-20(27-24(29)32-16)12-26-22(30)11-21-23(31)25-8-9-28(21)14-17-6-7-18-4-2-3-5-19(18)10-17/h2-7,10,13,15,21H,8-9,11-12,14H2,1H3,(H,25,31)(H,26,30)
• InChIKey: CJQOLIRRERWJMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0448567
• LogD (pH = 7.4): 2.1709864
• Log P: 2.2428076
• 摩尔折射率: 135.7347 cm^3
• 极化性: 48.76175 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 3.32
• LOG S: -3.67
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6