2-(4-chlorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholine

• ChemBase编号: 428907
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H18ClN3O2/c19-14-3-1-13(2-4-14)18-12-22(9-10-23-18)11-15-5-6-17(24-15)16-7-8-20-21-16/h1-8,18H,9-12H2,(H,20,21)
• InChIKey: OWDPXCJYAAUJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholine
• 别名: 2-(4-chlorophenyl)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}morpholine

理论计算性质

JChem

• Acid pKa: 13.207278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.953472
• LogD (pH = 7.4): 3.2735784
• Log P: 3.4019344
• 摩尔折射率: 93.4828 cm^3
• 极化性: 37.10656 Å^3
• 极化表面积: 54.29 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: 3.09
• LOG S: -3.34
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4