N-methyl-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 594029
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2nonc2C)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCC1c1nonc1C)ccs2)CCc1ccccc1
• InChI: InChI=1S/C23H26N6O2S/c1-16-20(26-31-25-16)18-9-6-11-28(18)15-19-21(24-23-29(19)13-14-32-23)22(30)27(2)12-10-17-7-4-3-5-8-17/h3-5,7-8,13-14,18H,6,9-12,15H2,1-2H3
• InChIKey: YEUQRGBJCSATKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]methyl}-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9674245
• LogD (pH = 7.4): 2.4827423
• Log P: 2.49554
• 摩尔折射率: 136.1388 cm^3
• 极化性: 46.438404 Å^3
• 极化表面积: 79.77 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: 7
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.93
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 7