1-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 684250
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(CC(=O)N2CC(C2)OCc2ccccc2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c24-20-11-10-17-8-4-5-9-19(17)23(20)14-21(25)22-12-18(13-22)26-15-16-6-2-1-3-7-16/h1-9,18H,10-15H2
• InChIKey: OVYXSQMMUWDRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-[3-(benzyloxy)azetidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.232445
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0648174
• LogD (pH = 7.4): 2.0648174
• Log P: 2.0648174
• 摩尔折射率: 98.3593 cm^3
• 极化性: 38.128254 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5