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

• ChemBase编号: 388237
• 分子式: C26H23FN4O4
• 平均质量: 474.4836232
• 单一同位素质量: 474.17033346
• SMILES: n1(c2c(nc1)cc(C(=O)N[C@H](C(=O)OC)c1ccccc1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F
• InChI: InChI=1S/C26H23FN4O4/c1-16(32)29-22-13-19(25(33)30-23(26(34)35-2)18-6-4-3-5-7-18)12-21-24(22)31(15-28-21)14-17-8-10-20(27)11-9-17/h3-13,15,23H,14H2,1-2H3,(H,29,32)(H,30,33)/t23-/m0/s1
• InChIKey: ZCMOQUBQMAROAV-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-yl}formamido)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({7-acetamido-1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-5-yl}formamido)-2-phenylacetate
• 别名: methyl (2S)-({[7-(acetylamino)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 12.440611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1417472
• LogD (pH = 7.4): 3.2215366
• Log P: 3.2226887
• 摩尔折射率: 128.7439 cm^3
• 极化性: 49.26354 Å^3
• 极化表面积: 102.32 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: 4.08
• LOG S: -7.37
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7