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

• ChemBase编号: 572726
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: c1(c2n(ccn2)CCc2cc(OC)ccc2)c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: COc1cccc(c1)CCn1ccnc1c1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C21H18FN3O2/c1-27-17-4-2-3-14(11-17)7-9-25-10-8-23-20(25)18-12-15-5-6-16(22)13-19(15)24-21(18)26/h2-6,8,10-13H,7,9H2,1H3,(H,24,26)
• InChIKey: XOUYKTZYICDBNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.94
• LOG S: -5.21
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 103.1072 cm^3
• 极化性: 37.926388 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.5687275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7428935
• LogD (pH = 7.4): 3.746102
• Log P: 3.746146