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

• ChemBase编号: 745819
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc2n(c1CNCCCc1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCc1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C20H24N4OS/c25-19(23-11-4-5-12-23)18-17(24-13-14-26-20(24)22-18)15-21-10-6-9-16-7-2-1-3-8-16/h1-3,7-8,13-14,21H,4-6,9-12,15H2
• InChIKey: FMHIJWIVUSQUSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.858208 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.106008105
• LogD (pH = 7.4): 1.493237
• Log P: 2.818944
• 摩尔折射率: 116.6473 cm^3

Provided by Chembridge

• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.79