5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 353665
• 分子式: C24H25FN6O2S
• 平均质量: 480.5577032
• 单一同位素质量: 480.17437329
• SMILES: c1(n(c2c(C(=O)NCCSc3n(ccn3)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCSc1nccn1C)c1ccccc1F
• InChI: InChI=1S/C24H25FN6O2S/c1-4-31-21-18(23(33)26-10-12-34-24-27-9-11-30(24)3)13-16(28-15(2)32)14-20(21)29-22(31)17-7-5-6-8-19(17)25/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,26,33)(H,28,32)
• InChIKey: SWYJWFFVUGEFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.550986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0923102
• LogD (pH = 7.4): 3.276191
• Log P: 3.2791955
• 摩尔折射率: 143.1458 cm^3
• 极化性: 50.812004 Å^3
• 极化表面积: 93.84 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: 6
• 质子供体: 2
• Log P: 4.17
• LOG S: -7.55
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7