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

• ChemBase编号: 847940
• 分子式: C25H26FN5O5
• 平均质量: 495.5028432
• 单一同位素质量: 495.19179718
• SMILES: c1(n(c2c(C(=O)N3C(C(=O)NCC3)CC(=O)OC)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1ccccc1F
• InChI: InChI=1S/C25H26FN5O5/c1-4-30-22-17(25(35)31-10-9-27-24(34)20(31)13-21(33)36-3)11-15(28-14(2)32)12-19(22)29-23(30)16-7-5-6-8-18(16)26/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,27,34)(H,28,32)
• InChIKey: JUZIWLCMGCAFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[5-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazole-7-carbonyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[6-acetamido-3-ethyl-2-(2-fluorophenyl)-1,3-benzodiazole-4-carbonyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl (1-{[5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazol-7-yl]carbonyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.1681795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3305635
• LogD (pH = 7.4): 1.3390906
• Log P: 1.3392012
• 摩尔折射率: 139.7995 cm^3
• 极化性: 50.08515 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: 3.17
• LOG S: -3.9
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 5