7-chloro-3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 724658
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(Cc1cc2ccc(cc2[nH]c1=O)Cl)C
• InChI: InChI=1S/C17H19ClN4O2/c1-22(9-14-7-15(10-24-2)21-20-14)8-12-5-11-3-4-13(18)6-16(11)19-17(12)23/h3-7H,8-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: CYFKGNMJINHQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)methyl]-1H-quinolin-2-one
• 别名: 7-chloro-3-{[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• 极化性: 35.854774 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.767869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73462933
• LogD (pH = 7.4): 1.8565335
• Log P: 1.9306197
• 摩尔折射率: 97.165 cm^3

Provided by Chembridge

• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.74