8-methyl-3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 657257
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1cc2cccc(c2[nH]c1=O)C)CCCc1nccn1C
• InChI: InChI=1S/C19H24N4O/c1-14-6-4-7-15-12-16(19(24)21-18(14)15)13-22(2)10-5-8-17-20-9-11-23(17)3/h4,6-7,9,11-12H,5,8,10,13H2,1-3H3,(H,21,24)
• InChIKey: FEJYFKWLJAFODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)-1H-quinolin-2-one
• 别名: 8-methyl-3-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6813952
• LogD (pH = 7.4): 0.573533
• Log P: 2.3626091
• 摩尔折射率: 99.4245 cm^3
• 极化性: 36.744774 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: 2.11
• LOG S: -3.37
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6