3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 667240
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O2/c1-11-6-12(2)18-15(7-11)8-16(19(23)20-18)9-22(5)10-17-13(3)21-24-14(17)4/h6-8H,9-10H2,1-5H3,(H,20,23)
• InChIKey: LPIWHNPQELVFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9342184
• LogD (pH = 7.4): 2.5460982
• Log P: 2.867461
• 摩尔折射率: 99.016 cm^3
• 极化性: 35.82791 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.29
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4