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

• ChemBase编号: 485826
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCc2c(onc2C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1CCc1c(C)noc1C
• InChI: InChI=1S/C18H21FN4O/c1-11-14(12(2)24-22-11)7-9-23-8-3-4-17(23)18-20-15-6-5-13(19)10-16(15)21-18/h5-6,10,17H,3-4,7-9H2,1-2H3,(H,20,21)
• InChIKey: KLUUBMWYZSKGMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7858423
• LogD (pH = 7.4): 2.406766
• Log P: 2.743134
• 摩尔折射率: 90.8917 cm^3
• 极化性: 35.16389 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: 2.31
• LOG S: -4.15
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4