methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 656380
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1noc(c1)c1ccccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C22H23N5O2S/c1-25(14-17-13-19(29-24-17)16-7-3-2-4-8-16)15-18-20(21(28)26-9-5-6-10-26)23-22-27(18)11-12-30-22/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3
• InChIKey: JQWLHPSZOPIHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(5-phenyl-3-isoxazolyl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9060149
• LogD (pH = 7.4): 2.4671226
• Log P: 2.4820058
• 摩尔折射率: 128.5195 cm^3
• 极化性: 45.028217 Å^3
• 极化表面积: 66.88 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: 0
• Log P: 2.08
• LOG S: -3.78
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 6