4-[2-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,4-oxazepan-5-one

• ChemBase编号: 643684
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)CN2C(=O)CCOCC2)c2c(cc(cc2)F)CCC1C
• Canonical SMILES: Fc1ccc2c(c1)CCC(N2C(=O)CN1CCOCCC1=O)C
• InChI: InChI=1S/C17H21FN2O3/c1-12-2-3-13-10-14(18)4-5-15(13)20(12)17(22)11-19-7-9-23-8-6-16(19)21/h4-5,10,12H,2-3,6-9,11H2,1H3
• InChIKey: CCXUVJCMBOXTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,4-oxazepan-5-one
• IUPAC传统名: 4-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,4-oxazepan-5-one
• 别名: 4-[2-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1,4-oxazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.285294
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1285155
• LogD (pH = 7.4): 1.1285155
• Log P: 1.1285155
• 摩尔折射率: 83.4667 cm^3
• 极化性: 31.944996 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2