N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 511356
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 490.17870972
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)NCc1nc3n(c1)CCS3)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C25H26N6O3S/c1-30-22-19(28-21(32)8-10-34-2)12-17(13-20(22)29-23(30)16-6-4-3-5-7-16)24(33)26-14-18-15-31-9-11-35-25(31)27-18/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,26,33)(H,28,32)
• InChIKey: HRGDLTQSYLYZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-[(3-methoxypropanoyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.277913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6072547
• LogD (pH = 7.4): 2.6743758
• Log P: 2.675276
• 摩尔折射率: 147.366 cm^3
• 极化性: 52.948406 Å^3
• 极化表面积: 103.07 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: 2
• Log P: 3.02
• LOG S: -6.99
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7