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

• ChemBase编号: 693714
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(c(n2c(n1)scc2)CN1CC(CC1)COC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCC1CCN(C1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-24(10-8-17-6-4-3-5-7-17)21(27)20-19(26-12-13-29-22(26)23-20)15-25-11-9-18(14-25)16-28-2/h3-7,12-13,18H,8-11,14-16H2,1-2H3
• InChIKey: HQDWGQYFKLVOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-N-methyl-N-(2-phenylethyl)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: 0
• LogD (pH = 5.5): 0.13095947
• LogD (pH = 7.4): 1.8524554
• Log P: 2.3704007
• 摩尔折射率: 128.3937 cm^3
• 极化性: 44.31436 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.44
• LOG S: -2.69
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7