6-(4-ethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 331106
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CCc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C19H21N5O2S/c1-2-13-3-5-14(6-4-13)15-11-24-16(12-27-19(24)22-15)17(25)20-7-9-23-10-8-21-18(23)26/h3-6,11-12H,2,7-10H2,1H3,(H,20,25)(H,21,26)
• InChIKey: JBGRWMMIICOBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.375034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7411382
• LogD (pH = 7.4): 1.7427573
• Log P: 1.7427784
• 摩尔折射率: 115.6661 cm^3
• 极化性: 40.2033 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: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -6.32
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5