4-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methoxyphenyl}butan-2-one

• ChemBase编号: 858415
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: n1c(noc1COc1c(cc(cc1)CCC(=O)C)OC)C1CC1
• Canonical SMILES: COc1cc(CCC(=O)C)ccc1OCc1onc(n1)C1CC1
• InChI: InChI=1S/C17H20N2O4/c1-11(20)3-4-12-5-8-14(15(9-12)21-2)22-10-16-18-17(19-23-16)13-6-7-13/h5,8-9,13H,3-4,6-7,10H2,1-2H3
• InChIKey: HANWOBNUJBCDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methoxyphenyl}butan-2-one
• IUPAC传统名: 4-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methoxyphenyl}butan-2-one
• 别名: 4-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3-methoxyphenyl}-2-butanone

理论计算性质

JChem

• Acid pKa: 19.591524
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0116653
• LogD (pH = 7.4): 3.0116653
• Log P: 3.0116653
• 摩尔折射率: 85.0234 cm^3
• 极化性: 32.260742 Å^3
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.05
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 8