N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 431968
• 分子式: C28H25FN4O3
• 平均质量: 484.5215032
• 单一同位素质量: 484.1910689
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C28H25FN4O3/c1-32(17-24-30-22-13-12-21(29)14-23(22)31-24)25(34)15-28(16-26(35)33(2)27(28)36)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-14H,15-17H2,1-2H3,(H,30,31)
• InChIKey: ZHKXPALEGVVFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

Provided by Chembridge

• LOG S: -6.42
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.75

JChem

• 摩尔折射率: 132.4333 cm^3
• 极化性: 53.15957 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.069269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9517798
• LogD (pH = 7.4): 3.0992074
• Log P: 3.1015706