N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 772483
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CC1N(Cc2c3c(ccc2)cccc3)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C23H24N6O2S/c1-15-27-29-14-18(26-23(29)32-15)12-25-21(30)11-20-22(31)24-9-10-28(20)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,14,20H,9-13H2,1H3,(H,24,31)(H,25,30)
• InChIKey: ROUOXTBLEZYBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.607297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17537193
• LogD (pH = 7.4): 1.5567633
• Log P: 1.7094581
• 摩尔折射率: 143.2158 cm^3
• 极化性: 47.892548 Å^3
• 极化表面积: 91.63 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: 3.08
• LOG S: -2.78
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6