3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 512207
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2n(ccn2)CCCN(C)C)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: CN(CCCn1ccnc1c1cc2cc(C)cc(c2[nH]c1=O)C)C
• InChI: InChI=1S/C19H24N4O/c1-13-10-14(2)17-15(11-13)12-16(19(24)21-17)18-20-6-9-23(18)8-5-7-22(3)4/h6,9-12H,5,7-8H2,1-4H3,(H,21,24)
• InChIKey: GPMNNDZUEZPLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.381182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5656204
• LogD (pH = 7.4): 0.6124342
• Log P: 2.8534281
• 摩尔折射率: 100.0269 cm^3
• 极化性: 36.81664 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.85
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5