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

• ChemBase编号: 638008
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(nc2n(c1CNC1CCOC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC1COCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c1-23(9-7-15-5-3-2-4-6-15)19(25)18-17(13-21-16-8-11-26-14-16)24-10-12-27-20(24)22-18/h2-6,10,12,16,21H,7-9,11,13-14H2,1H3
• InChIKey: HNJWANYCJATMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(oxolan-3-yl)amino]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-[(oxolan-3-ylamino)methyl]-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(2-phenylethyl)-5-[(tetrahydro-3-furanylamino)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): -0.4602276
• LogD (pH = 7.4): 1.2627866
• Log P: 1.8698041
• 摩尔折射率: 118.1154 cm^3
• 极化性: 40.63763 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7