2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 537712
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H19FN4O2/c1-3-15-20-10(2)16(25-15)18(24)23-8-4-5-14(23)17-21-12-7-6-11(19)9-13(12)22-17/h6-7,9,14H,3-5,8H2,1-2H3,(H,21,22)
• InChIKey: FUBYYWVLMLBGAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.823294
• LogD (pH = 7.4): 1.9308456
• Log P: 1.932455
• 摩尔折射率: 89.5286 cm^3
• 极化性: 34.753597 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.13
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3