1-benzyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methanesulfonamido-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 698027
• 分子式: C23H24N6O3S2
• 平均质量: 496.60506
• 单一同位素质量: 496.13513066
• SMILES: n1(c2c(C(=O)NCc3nc4n(c3)CCS4)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C23H24N6O3S2/c1-15-25-20-11-17(27-34(2,31)32)10-19(21(20)29(15)13-16-6-4-3-5-7-16)22(30)24-12-18-14-28-8-9-33-23(28)26-18/h3-7,10-11,14,27H,8-9,12-13H2,1-2H3,(H,24,30)
• InChIKey: PEBNESVDQMPEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methanesulfonamido-2-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methanesulfonamido-2-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-5-[(methylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.206789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9769002
• LogD (pH = 7.4): 1.4892923
• Log P: 1.5705813
• 摩尔折射率: 131.9851 cm^3
• 极化性: 51.94141 Å^3
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.62
• LOG S: -6.89
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 6