3-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 314395
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c2c(ncn2CCCO)c2ccccc2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: OCCCn1cnc(c1c1cc2cc(C)cc(c2[nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-15-11-16(2)20-18(12-15)13-19(23(28)25-20)22-21(17-7-4-3-5-8-17)24-14-26(22)9-6-10-27/h3-5,7-8,11-14,27H,6,9-10H2,1-2H3,(H,25,28)
• InChIKey: ZUTKMNVXQFCVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[3-(3-hydroxypropyl)-5-phenylimidazol-4-yl]-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5818405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7192473
• LogD (pH = 7.4): 3.720201
• Log P: 3.7202134
• 摩尔折射率: 113.4646 cm^3
• 极化性: 43.199375 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.6
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5