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

• ChemBase编号: 719966
• 分子式: C23H25FN4O4S
• 平均质量: 472.5324032
• 单一同位素质量: 472.15805452
• SMILES: n1(c2c(nc1)cc(C(=O)NC(C(=O)OC)CCSC)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O4S/c1-14(29)26-20-11-16(22(30)27-18(8-9-33-3)23(31)32-2)10-19-21(20)28(13-25-19)12-15-4-6-17(24)7-5-15/h4-7,10-11,13,18H,8-9,12H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: SNRCOFPHLXCCOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4250095
• LogD (pH = 7.4): 2.5052917
• Log P: 2.5064518
• 摩尔折射率: 125.9686 cm^3
• 极化性: 48.28315 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: 3.09
• LOG S: -7.2
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8