1-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 783901
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)c1nc(no1)C1COCC1
• Canonical SMILES: Cn1c2CCCCc2cc(c1=O)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H19N3O3/c1-19-13-5-3-2-4-10(13)8-12(16(19)20)15-17-14(18-22-15)11-6-7-21-9-11/h8,11H,2-7,9H2,1H3
• InChIKey: CGFCXHSHAPYUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8161646
• LogD (pH = 7.4): 1.8161646
• Log P: 1.8161646
• 摩尔折射率: 83.5314 cm^3
• 极化性: 30.494236 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.28
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2