7-chloro-3-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 788691
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1cc2ccc(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C17H19ClN4O/c1-3-22(11-16-19-6-7-21(16)2)10-13-8-12-4-5-14(18)9-15(12)20-17(13)23/h4-9H,3,10-11H2,1-2H3,(H,20,23)
• InChIKey: VYYPOODXEKXMLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0670778
• LogD (pH = 7.4): 2.186682
• Log P: 2.2843664
• 摩尔折射率: 94.4823 cm^3
• 极化性: 35.077404 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: 3.12
• LOG S: -4.28
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5