N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 362171
• 分子式: C24H26F2N4O3
• 平均质量: 456.4850464
• 单一同位素质量: 456.19729715
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N(Cc1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C24H26F2N4O3/c1-30(14-21-27-18-6-4-16(25)12-19(18)28-21)23(32)8-10-24(9-7-22(31)29-24)13-15-3-5-17(26)20(11-15)33-2/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,27,28)(H,29,31)
• InChIKey: QZMOZYTYHRRURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.067368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1229672
• LogD (pH = 7.4): 2.2703943
• Log P: 2.272758
• 摩尔折射率: 118.086 cm^3
• 极化性: 46.214516 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7