2-cyclobutyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-methoxyacetamido)-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 632197
• 分子式: C25H27FN6O3
• 平均质量: 478.5186832
• 单一同位素质量: 478.21286697
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1nc3c([nH]1)cc(cc3)F)C)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C)C1CCC1
• InChI: InChI=1S/C25H27FN6O3/c1-31(12-21-28-18-8-7-15(26)9-19(18)29-21)25(34)17-10-16(27-22(33)13-35-3)11-20-23(17)32(2)24(30-20)14-5-4-6-14/h7-11,14H,4-6,12-13H2,1-3H3,(H,27,33)(H,28,29)
• InChIKey: UOYOBZMJGOJQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-(2-methoxyacetamido)-N,1-dimethyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-cyclobutyl-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-6-(2-methoxyacetamido)-N,3-dimethyl-1,3-benzodiazole-4-carboxamide
• 别名: 2-cyclobutyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-[(methoxyacetyl)amino]-N,1-dimethyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.047985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.134579
• LogD (pH = 7.4): 2.4144166
• Log P: 2.4187906
• 摩尔折射率: 129.5608 cm^3
• 极化性: 50.465843 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -6.19
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6