3-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1,3-oxazolidin-2-one

• ChemBase编号: 515485
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: n1c(noc1COc1ccc(N2C(=O)OCC2)cc1)CC1CC1
• Canonical SMILES: O=C1OCCN1c1ccc(cc1)OCc1onc(n1)CC1CC1
• InChI: InChI=1S/C16H17N3O4/c20-16-19(7-8-21-16)12-3-5-13(6-4-12)22-10-15-17-14(18-23-15)9-11-1-2-11/h3-6,11H,1-2,7-10H2
• InChIKey: LMERMGJNAKGUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1,3-oxazolidin-2-one
• 别名: 3-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5130565
• LogD (pH = 7.4): 2.5130568
• Log P: 2.5130568
• 摩尔折射率: 81.3091 cm^3
• 极化性: 30.872698 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6