5-fluoro-2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 690350
• 分子式: C24H23FN4O4
• 平均质量: 450.4622232
• 单一同位素质量: 450.17033346
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(oc2C)c2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C24H23FN4O4/c1-13-18(28-24(33-13)14-8-20(30-2)22-21(9-14)31-12-32-22)11-29-7-3-4-19(29)23-26-16-6-5-15(25)10-17(16)27-23/h5-6,8-10,19H,3-4,7,11-12H2,1-2H3,(H,26,27)
• InChIKey: KVDCGMXGCZNJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5431092
• LogD (pH = 7.4): 3.4326868
• Log P: 3.472253
• 摩尔折射率: 127.6221 cm^3
• 极化性: 46.908215 Å^3
• 极化表面积: 85.64 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: 7
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.66
• 极化表面积: 85.64 Å^2
• 可自由旋转的化学键: 4