2,2-diethyl-4-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]morpholine

• ChemBase编号: 580603
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(OCC1)(CC)CC
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCOC(C1)(CC)CC
• InChI: InChI=1S/C13H21N3O4/c1-4-13(5-2)9-16(6-7-19-13)12(17)11-15-14-10(20-11)8-18-3/h4-9H2,1-3H3
• InChIKey: KRPWMFOGAGCCOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.102862075
• LogD (pH = 7.4): 0.102862075
• Log P: 0.102862075
• 摩尔折射率: 73.4062 cm^3
• 极化性: 27.479355 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 0.33
• LOG S: -2.86
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5