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

• ChemBase编号: 737217
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cc2ccccc2n(c1=O)C)Cc1onc(c1)C
• InChI: InChI=1S/C17H19N3O2/c1-12-8-15(22-18-12)11-19(2)10-14-9-13-6-4-5-7-16(13)20(3)17(14)21/h4-9H,10-11H2,1-3H3
• InChIKey: WVBVGTJOMIKIPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30469176
• LogD (pH = 7.4): 1.2012999
• Log P: 1.425124
• 摩尔折射率: 86.7773 cm^3
• 极化性: 32.376873 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.09
• LOG S: -3.15
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4