ethyl 4-{1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 668884
• 分子式: C25H28FN5O5
• 平均质量: 497.5187232
• 单一同位素质量: 497.20744724
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCN(CC1)C(=O)OCC)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN5O5/c1-3-36-25(34)30-10-8-29(9-11-30)24(33)20-12-19(28-22(32)15-35-2)13-21-23(20)31(16-27-21)14-17-4-6-18(26)7-5-17/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H,28,32)
• InChIKey: YCZVJWXIUIXIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-1,3-benzodiazole-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-1H-benzimidazol-7-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.374217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6995512
• LogD (pH = 7.4): 1.7611828
• Log P: 1.7620493
• 摩尔折射率: 131.5759 cm^3
• 极化性: 50.042454 Å^3
• 极化表面积: 106.0 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: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.08
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5