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

• ChemBase编号: 478043
• 分子式: C23H22ClFN4O2
• 平均质量: 440.8977832
• 单一同位素质量: 440.14153186
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(Cc2nc(oc2C)c2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)Cl)C
• InChI: InChI=1S/C23H22ClFN4O2/c1-13-19(28-23(31-13)14-5-7-16(25)21(10-14)30-2)12-29-9-3-4-20(29)22-26-17-8-6-15(24)11-18(17)27-22/h5-8,10-11,20H,3-4,9,12H2,1-2H3,(H,26,27)
• InChIKey: QEMATBBWSOHTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-chloro-2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-3H-1,3-benzodiazole
• 别名: 6-chloro-2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.0387945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4467263
• LogD (pH = 7.4): 4.405215
• Log P: 4.4530644
• 摩尔折射率: 126.66 cm^3
• 极化性: 46.2983 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: 4.62
• LOG S: -5.89
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4