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

• ChemBase编号: 758277
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C24H25FN4O3/c1-14-19(28-24(32-14)16-6-4-8-21(30-2)22(16)31-3)13-29-11-5-7-20(29)23-26-17-10-9-15(25)12-18(17)27-23/h4,6,8-10,12,20H,5,7,11,13H2,1-3H3,(H,26,27)
• InChIKey: SLMOSSFXAMVJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,3-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-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2,3-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): 2.7836695
• LogD (pH = 7.4): 3.653857
• Log P: 3.6913483
• 摩尔折射率: 128.3184 cm^3
• 极化性: 46.950813 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: 3.18
• LOG S: -5.0
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4