N-methyl-5-{[(oxolan-2-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 625701
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(nc2n(c1CNCC1OCCC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCC1CCCO1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O2S/c1-24(10-9-16-6-3-2-4-7-16)20(26)19-18(25-11-13-28-21(25)23-19)15-22-14-17-8-5-12-27-17/h2-4,6-7,11,13,17,22H,5,8-10,12,14-15H2,1H3
• InChIKey: MNKFHWVEKYXYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(oxolan-2-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-{[(oxolan-2-ylmethyl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(2-phenylethyl)-5-{[(tetrahydro-2-furanylmethyl)amino]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12716466
• LogD (pH = 7.4): 1.6068977
• Log P: 2.3871667
• 摩尔折射率: 122.76 cm^3
• 极化性: 42.47568 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.64
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8