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

• ChemBase编号: 666351
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: c1(onc(c1)C)C1N(Cc2oc(c3c(Cl)cccc3)cc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-13-11-19(24-21-13)17-7-4-10-22(17)12-14-8-9-18(23-14)15-5-2-3-6-16(15)20/h2-3,5-6,8-9,11,17H,4,7,10,12H2,1H3
• InChIKey: QZLYDAQHIHSSMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2271004
• LogD (pH = 7.4): 2.9968169
• Log P: 3.7521148
• 摩尔折射率: 94.5449 cm^3
• 极化性: 37.356415 Å^3
• 极化表面积: 42.41 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: 0
• Log P: 3.49
• LOG S: -3.67
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4