5-fluoro-2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 732457
• 分子式: C22H20FN5O3
• 平均质量: 421.4243032
• 单一同位素质量: 421.15501775
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2noc(c2)COc2cnc(cc2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C22H20FN5O3/c1-13-4-6-15(11-24-13)30-12-16-10-19(27-31-16)22(29)28-8-2-3-20(28)21-25-17-7-5-14(23)9-18(17)26-21/h4-7,9-11,20H,2-3,8,12H2,1H3,(H,25,26)
• InChIKey: RBEQIOIKIFVGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9486142
• LogD (pH = 7.4): 2.2614417
• Log P: 2.266488
• 摩尔折射率: 109.7405 cm^3
• 极化性: 42.376118 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.18
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5