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

• ChemBase编号: 571447
• 分子式: C21H24N6O2S
• 平均质量: 424.51926
• 单一同位素质量: 424.16814504
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1nonc1C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)Cc1nonc1C
• InChI: InChI=1S/C21H24N6O2S/c1-15-17(24-29-23-15)13-25(2)14-18-19(22-21-27(18)11-12-30-21)20(28)26(3)10-9-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-14H2,1-3H3
• InChIKey: YACFQHWIONGCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-5-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}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): 1.6316636
• LogD (pH = 7.4): 1.8736364
• Log P: 1.8777862
• 摩尔折射率: 128.8525 cm^3
• 极化性: 43.488304 Å^3
• 极化表面积: 79.77 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: 7
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.26
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 8