{1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 349385
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)CC)sc1)C(=O)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)CC
• InChI: InChI=1S/C19H19N3O2S/c1-2-13-5-7-14(8-6-13)16-10-22-17(12-25-19(22)20-16)18(24)21-9-3-4-15(21)11-23/h3-8,10,12,15,23H,2,9,11H2,1H3
• InChIKey: XTBXDKLCIOLTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC传统名: {1-[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,5-dihydropyrrol-2-yl}methanol
• 别名: (1-{[6-(4-ethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.05212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7260768
• LogD (pH = 7.4): 2.7276459
• Log P: 2.727666
• 摩尔折射率: 110.9802 cm^3
• 极化性: 38.22221 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.99
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4