methyl 2-(1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 550932
• 分子式: C24H24FN5O5
• 平均质量: 481.4762632
• 单一同位素质量: 481.17614711
• SMILES: n1(c2c(nc1)cc(C(=O)N1C(C(=O)NCC1)CC(=O)OC)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN5O5/c1-14(31)28-19-10-16(24(34)30-8-7-26-23(33)20(30)11-21(32)35-2)9-18-22(19)29(13-27-18)12-15-3-5-17(25)6-4-15/h3-6,9-10,13,20H,7-8,11-12H2,1-2H3,(H,26,33)(H,28,31)
• InChIKey: JIGWLPXMDZKGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1,3-benzodiazole-5-carbonyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl (1-{[7-(acetylamino)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]carbonyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 12.402935
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6035814
• LogD (pH = 7.4): 0.6809823
• Log P: 0.6820961
• 摩尔折射率: 124.5619 cm^3
• 极化性: 47.600857 Å^3
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.91
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 6