[(4-phenyloxan-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 527589
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(nc2n(c1CNCC1(c3ccccc3)CCOCC1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1(CCOCC1)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C23H28N4O2S/c28-21(26-10-4-5-11-26)20-19(27-12-15-30-22(27)25-20)16-24-17-23(8-13-29-14-9-23)18-6-2-1-3-7-18/h1-3,6-7,12,15,24H,4-5,8-11,13-14,16-17H2
• InChIKey: GMWXMTYGFKRXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-phenyloxan-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(4-phenyloxan-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(4-phenyltetrahydro-2H-pyran-4-yl)-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): -0.68192995
• LogD (pH = 7.4): 0.86862236
• Log P: 2.2948325
• 摩尔折射率: 130.4653 cm^3
• 极化性: 45.35135 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6