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

• ChemBase编号: 520623
• 分子式: C22H20ClFN4O
• 平均质量: 410.8718032
• 单一同位素质量: 410.13096718
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(oc2C)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClFN4O/c1-13-19(27-22(29-13)14-4-2-5-15(23)10-14)12-28-9-3-6-20(28)21-25-17-8-7-16(24)11-18(17)26-21/h2,4-5,7-8,10-11,20H,3,6,9,12H2,1H3,(H,25,26)
• InChIKey: TVHJGZGKNQDXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(3-chlorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.663971
• LogD (pH = 7.4): 4.569395
• Log P: 4.6107354
• 摩尔折射率: 120.1968 cm^3
• 极化性: 43.77201 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.96
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4