N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 523497
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc2ccccc2[nH]c1=O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H17N3O3/c1-24(13-16-12-19(23-27-16)14-7-3-2-4-8-14)21(26)17-11-15-9-5-6-10-18(15)22-20(17)25/h2-12H,13H2,1H3,(H,22,25)
• InChIKey: KJBNXCBDDDOVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-quinoline-3-carboxamide
• 别名: N-methyl-2-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,2-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.771908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8668897
• LogD (pH = 7.4): 2.8668885
• Log P: 2.8668902
• 摩尔折射率: 103.6654 cm^3
• 极化性: 39.40803 Å^3
• 极化表面积: 75.44 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: 1.46
• LOG S: -3.07
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4