N-(2-chloro-5-fluorophenyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 775758
• 分子式: C16H18ClFN4O4
• 平均质量: 384.7899232
• 单一同位素质量: 384.10006098
• SMILES: C(=O)(N1CC(Cc2nc(no2)COC)OCC1)Nc1cc(ccc1Cl)F
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C16H18ClFN4O4/c1-24-9-14-20-15(26-21-14)7-11-8-22(4-5-25-11)16(23)19-13-6-10(18)2-3-12(13)17/h2-3,6,11H,4-5,7-9H2,1H3,(H,19,23)
• InChIKey: OSFXFERGTNKKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-fluorophenyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-(2-chloro-5-fluorophenyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• 别名: N-(2-chloro-5-fluorophenyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.773662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1691456
• LogD (pH = 7.4): 2.1691282
• Log P: 2.1691458
• 摩尔折射率: 93.4899 cm^3
• 极化性: 34.570103 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.69
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5