1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 442101
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: N1(C(=O)CCc2c1cccc2)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C14H15N3O3/c1-19-9-12-15-13(20-16-12)8-17-11-5-3-2-4-10(11)6-7-14(17)18/h2-5H,6-9H2,1H3
• InChIKey: CKSHGGPXTHQPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3971895
• LogD (pH = 7.4): 1.3971895
• Log P: 1.3971895
• 摩尔折射率: 72.9353 cm^3
• 极化性: 27.283459 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4