3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide

• ChemBase编号: 677484
• 分子式: C17H18FN3OS2
• 平均质量: 363.4727232
• 单一同位素质量: 363.08753243
• SMILES: c12nc(cn1ccs2)C(NC(=O)CCSCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3OS2/c1-12(15-10-21-7-9-24-17(21)20-15)19-16(22)6-8-23-11-13-2-4-14(18)5-3-13/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,19,22)
• InChIKey: HYRMNMHPQBLJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.87416
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2010496
• LogD (pH = 7.4): 3.2095318
• Log P: 3.2096424
• 摩尔折射率: 107.3607 cm^3
• 极化性: 36.574127 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 7