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

• ChemBase编号: 451541
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nc2n(c1CNCc1cc(no1)C(C)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1onc(c1)C(C)C)ccs2)N1CCCC1
• InChI: InChI=1S/C18H23N5O2S/c1-12(2)14-9-13(25-21-14)10-19-11-15-16(17(24)22-5-3-4-6-22)20-18-23(15)7-8-26-18/h7-9,12,19H,3-6,10-11H2,1-2H3
• InChIKey: BTEVSKWFKUHLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(3-isopropyl-1,2-oxazol-5-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(3-isopropyl-5-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: 1
• LogD (pH = 5.5): 0.79063123
• LogD (pH = 7.4): 1.7032691
• Log P: 1.7451528
• 摩尔折射率: 112.4037 cm^3
• 极化性: 37.73638 Å^3
• 极化表面积: 75.67 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: 1
• Log P: 0.33
• LOG S: -4.3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 5