3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 708179
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2c(onc2C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H21FN4O2/c1-11-14(12(2)26-23-11)6-8-18(25)24-9-3-4-17(24)19-21-15-7-5-13(20)10-16(15)22-19/h5,7,10,17H,3-4,6,8-9H2,1-2H3,(H,21,22)
• InChIKey: KAYYUDZGEADZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1265256
• LogD (pH = 7.4): 2.2341917
• Log P: 2.2358027
• 摩尔折射率: 95.1182 cm^3
• 极化性: 36.788284 Å^3
• 极化表面积: 75.02 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: 2.24
• LOG S: -3.71
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4