methyl 2-{[5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 844442
• 分子式: C24H27FN4O4S
• 平均质量: 486.5589832
• 单一同位素质量: 486.17370458
• SMILES: c1(n(c2c(C(=O)NC(C(=O)OC)CCSC)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1ccccc1F
• InChI: InChI=1S/C24H27FN4O4S/c1-5-29-21-17(23(31)28-19(10-11-34-4)24(32)33-3)12-15(26-14(2)30)13-20(21)27-22(29)16-8-6-7-9-18(16)25/h6-9,12-13,19H,5,10-11H2,1-4H3,(H,26,30)(H,28,31)
• InChIKey: MTIUOSSLDNFIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[6-acetamido-3-ethyl-2-(2-fluorophenyl)-1,3-benzodiazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazol-7-yl]carbonyl}methioninate

理论计算性质

JChem

• Acid pKa: 13.55345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.15452
• LogD (pH = 7.4): 3.1634417
• Log P: 3.1635568
• 摩尔折射率: 141.2062 cm^3
• 极化性: 50.78144 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.95
• LOG S: -7.29
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7