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

• ChemBase编号: 689258
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C24H25FN4O3/c1-14-20(28-24(32-14)17-8-7-16(30-2)12-22(17)31-3)13-29-10-4-5-21(29)23-26-18-9-6-15(25)11-19(18)27-23/h6-9,11-12,21H,4-5,10,13H2,1-3H3,(H,26,27)
• InChIKey: BBGCOBIFRQCPRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7868893
• LogD (pH = 7.4): 3.6541603
• Log P: 3.6913483
• 摩尔折射率: 128.3184 cm^3
• 极化性: 46.9463 Å^3
• 极化表面积: 76.41 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: 3.53
• LOG S: -5.02
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4