N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 457566
• 分子式: C25H21FN6O2S
• 平均质量: 488.5366432
• 单一同位素质量: 488.14307316
• SMILES: n1(c2c(nc1)cc(C(=O)N(Cc1cc3c(nsn3)cc1)C)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C25H21FN6O2S/c1-15(33)28-23-11-18(25(34)31(2)12-17-5-8-20-21(9-17)30-35-29-20)10-22-24(23)32(14-27-22)13-16-3-6-19(26)7-4-16/h3-11,14H,12-13H2,1-2H3,(H,28,33)
• InChIKey: HYRLTPOPYXRHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-7-acetamido-1-[(4-fluorophenyl)methyl]-N-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-fluorobenzyl)-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6741068
• LogD (pH = 7.4): 3.7530222
• Log P: 3.7541602
• 摩尔折射率: 133.524 cm^3
• 极化性: 51.110325 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.51
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6