3-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 598366
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)F)Cc1onc(n1)CC
• InChI: InChI=1S/C17H19FN4O2/c1-3-15-20-16(24-21-15)10-22(4-2)9-12-7-11-5-6-13(18)8-14(11)19-17(12)23/h5-8H,3-4,9-10H2,1-2H3,(H,19,23)
• InChIKey: VBFJJDNIVGWWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9226327
• LogD (pH = 7.4): 2.8763323
• Log P: 2.9230883
• 摩尔折射率: 91.9098 cm^3
• 极化性: 33.056297 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.14
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6