N-(1,3-benzothiazol-2-ylmethyl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 489122
• 分子式: C26H23N5O3S
• 平均质量: 485.55752
• 单一同位素质量: 485.15216062
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCc1nc3c(s1)cccc3)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H23N5O3S/c1-31-24-19(28-22(32)15-34-2)12-17(13-20(24)30-25(31)16-8-4-3-5-9-16)26(33)27-14-23-29-18-10-6-7-11-21(18)35-23/h3-13H,14-15H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: UIAPDINHDQRIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5387745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.558645
• LogD (pH = 7.4): 3.5833654
• Log P: 3.583721
• 摩尔折射率: 145.2686 cm^3
• 极化性: 53.65476 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 4.16
• LOG S: -6.86
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6