5-fluoro-2-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 679220
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C25H27FN4O2/c1-14-15(2)23(31-4)10-8-18(14)25-29-21(16(3)32-25)13-30-11-5-6-22(30)24-27-19-9-7-17(26)12-20(19)28-24/h7-10,12,22H,5-6,11,13H2,1-4H3,(H,27,28)
• InChIKey: PDQRXXITASTVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9005094
• LogD (pH = 7.4): 4.831502
• Log P: 4.8758626
• 摩尔折射率: 131.9376 cm^3
• 极化性: 47.952087 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.91
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4