5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 755457
• 分子式: C27H23FN6O3
• 平均质量: 498.5083232
• 单一同位素质量: 498.18156685
• SMILES: c1(n(c2c(C(=O)NCc3oc(nn3)c3ccccc3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCc1nnc(o1)c1ccccc1)c1ccccc1F
• InChI: InChI=1S/C27H23FN6O3/c1-3-34-24-20(26(36)29-15-23-32-33-27(37-23)17-9-5-4-6-10-17)13-18(30-16(2)35)14-22(24)31-25(34)19-11-7-8-12-21(19)28/h4-14H,3,15H2,1-2H3,(H,29,36)(H,30,35)
• InChIKey: BAVGKFJQYWKZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.114218
• LogD (pH = 7.4): 3.12322
• Log P: 3.1233366
• 摩尔折射率: 158.7367 cm^3
• 极化性: 52.71248 Å^3
• 极化表面积: 114.94 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: 3.64
• LOG S: -7.48
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 6