N-{5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-2-(pyridin-3-yl)-1H-1,3-benzodiazol-7-yl}-2-methoxyacetamide

• ChemBase编号: 325134
• 分子式: C27H26FN5O3
• 平均质量: 487.5254432
• 单一同位素质量: 487.20196794
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CC(c3c(F)cccc3)CC1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C27H26FN5O3/c1-32-25-22(30-24(34)16-36-2)12-19(13-23(25)31-26(32)17-6-5-10-29-14-17)27(35)33-11-9-18(15-33)20-7-3-4-8-21(20)28/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3,(H,30,34)
• InChIKey: LFNRIEILBUFPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-2-(pyridin-3-yl)-1H-1,3-benzodiazol-7-yl}-2-methoxyacetamide
• IUPAC传统名: N-{6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3-methyl-2-(pyridin-3-yl)-1,3-benzodiazol-4-yl}-2-methoxyacetamide
• 别名: N-[5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-2-(3-pyridinyl)-1H-benzimidazol-7-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.53684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6702194
• LogD (pH = 7.4): 2.6987298
• Log P: 2.6991353
• 摩尔折射率: 145.3221 cm^3
• 极化性: 51.9106 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.56
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5