ethyl 1-[7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 336300
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N1CC(C(=O)OCC)CCC1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N1CCCC(C1)C(=O)OCC
• InChI: InChI=1S/C26H30N4O5/c1-4-35-26(33)18-11-8-12-30(15-18)25(32)19-13-20(27-22(31)16-34-3)23-21(14-19)28-24(29(23)2)17-9-6-5-7-10-17/h5-7,9-10,13-14,18H,4,8,11-12,15-16H2,1-3H3,(H,27,31)
• InChIKey: FSHAKKFFFFFJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[7-(2-methoxyacetamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-({7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-1H-benzimidazol-5-yl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.53971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5769055
• LogD (pH = 7.4): 2.600906
• Log P: 2.6012516
• 摩尔折射率: 142.9006 cm^3
• 极化性: 51.690647 Å^3
• 极化表面积: 102.76 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: 3.33
• LOG S: -5.46
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5