2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)morpholine

• ChemBase编号: 712204
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(C(=O)N2CC(Cc3nc(no3)COC)OCC2)c(noc1C)c1ccccc1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C20H22N4O5/c1-13-18(19(23-28-13)14-6-4-3-5-7-14)20(25)24-8-9-27-15(11-24)10-17-21-16(12-26-2)22-29-17/h3-7,15H,8-12H2,1-2H3
• InChIKey: KYUFMDJGZRVVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8398376
• LogD (pH = 7.4): 1.8398386
• Log P: 1.8398386
• 摩尔折射率: 105.3633 cm^3
• 极化性: 40.17244 Å^3
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.65
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 6