7-fluoro-3-{[(2-methoxyethyl)(oxolan-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 544180
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(Cc1cc2ccc(cc2[nH]c1=O)F)CC1CCCO1
• InChI: InChI=1S/C18H23FN2O3/c1-23-8-6-21(12-16-3-2-7-24-16)11-14-9-13-4-5-15(19)10-17(13)20-18(14)22/h4-5,9-10,16H,2-3,6-8,11-12H2,1H3,(H,20,22)
• InChIKey: YLMHAXJSCZGEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[(2-methoxyethyl)(oxolan-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[(2-methoxyethyl)(oxolan-2-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[(2-methoxyethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58100516
• LogD (pH = 7.4): 1.1879846
• Log P: 1.9349836
• 摩尔折射率: 92.6524 cm^3
• 极化性: 34.5885 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.66
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7