3-{1-[2-(diethylamino)ethyl]-1H-imidazol-2-yl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 448066
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(c2n(ccn2)CCN(CC)CC)c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CCN(CCn1ccnc1c1cc2ccc(cc2[nH]c1=O)F)CC
• InChI: InChI=1S/C18H21FN4O/c1-3-22(4-2)9-10-23-8-7-20-17(23)15-11-13-5-6-14(19)12-16(13)21-18(15)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)
• InChIKey: DNBUEWNRQNHSIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.569001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7379256
• LogD (pH = 7.4): 0.61738455
• Log P: 2.6229434
• 摩尔折射率: 94.7927 cm^3
• 极化性: 34.783024 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.2
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6