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

• ChemBase编号: 477944
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c([nH]2)ccc(c3)F)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C24H25FN4O2/c1-3-30-22-9-5-4-7-17(22)24-28-20(15(2)31-24)14-29-12-6-8-21(29)23-26-18-11-10-16(25)13-19(18)27-23/h4-5,7,9-11,13,21H,3,6,8,12,14H2,1-2H3,(H,26,27)
• InChIKey: QHNXEMVMZLEVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2-ethoxyphenyl)-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-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2-ethoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.287697
• LogD (pH = 7.4): 4.1673374
• Log P: 4.2058277
• 摩尔折射率: 126.6038 cm^3
• 极化性: 46.27097 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.6
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4