3-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 745768
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cc2ccc(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C18H21N3O3/c1-4-14-8-16(24-20-14)11-21(2)10-13-7-12-5-6-15(23-3)9-17(12)19-18(13)22/h5-9H,4,10-11H2,1-3H3,(H,19,22)
• InChIKey: CMUQVLVMEUKNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35712054
• LogD (pH = 7.4): 1.8729247
• Log P: 2.1039226
• 摩尔折射率: 94.7515 cm^3
• 极化性: 34.901577 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.83
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6