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

• ChemBase编号: 601541
• 分子式: C17H16ClFN4O2
• 平均质量: 362.7859432
• 单一同位素质量: 362.09458167
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2cc(no2)Cl)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H16ClFN4O2/c18-15-9-11(25-22-15)4-6-16(24)23-7-1-2-14(23)17-20-12-5-3-10(19)8-13(12)21-17/h3,5,8-9,14H,1-2,4,6-7H2,(H,20,21)
• InChIKey: HANUTAUKICTOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(3-chloro-5-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): 2.3839636
• LogD (pH = 7.4): 2.4915762
• Log P: 2.4931867
• 摩尔折射率: 91.2746 cm^3
• 极化性: 35.275417 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: 1.91
• LOG S: -3.48
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4