3-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole

• ChemBase编号: 361751
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN2O3/c1-12-11-15(21-25-12)16-7-4-10-22(16)19(23)18-9-8-17(24-18)13-5-2-3-6-14(13)20/h2-3,5-6,8-9,11,16H,4,7,10H2,1H3
• InChIKey: OGHOEJIKJICRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• IUPAC传统名: 3-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• 别名: 3-{1-[5-(2-chlorophenyl)-2-furoyl]-2-pyrrolidinyl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4905605
• LogD (pH = 7.4): 3.4905615
• Log P: 3.4905615
• 摩尔折射率: 95.1076 cm^3
• 极化性: 36.851273 Å^3
• 极化表面积: 59.48 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: 0
• Log P: 3.12
• LOG S: -4.47
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3