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

• ChemBase编号: 441397
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: n1(c(nc2c1c(C(=O)N1CC(c3c(F)cccc3)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(C1)c1ccccc1F)C)C1CCC1
• InChI: InChI=1S/C26H29FN4O3/c1-30-24-20(26(33)31-11-10-17(14-31)19-8-3-4-9-21(19)27)12-18(28-23(32)15-34-2)13-22(24)29-25(30)16-6-5-7-16/h3-4,8-9,12-13,16-17H,5-7,10-11,14-15H2,1-2H3,(H,28,32)
• InChIKey: XBPDKDNRSZDEAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.28
• LOG S: -7.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 128.8183 cm^3
• 极化性: 49.107185 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.37383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1042461
• LogD (pH = 7.4): 3.2374423
• Log P: 3.2394671