N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 468789
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C18H21N3O2/c1-4-14-9-15(23-21-14)10-19-18(22)16-8-13-7-11(2)5-6-17(13)20-12(16)3/h5-8,15H,4,9-10H2,1-3H3,(H,19,22)
• InChIKey: WJCXGOZKJFPAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.642169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.846169
• LogD (pH = 7.4): 2.870533
• Log P: 2.8708484
• 摩尔折射率: 88.5543 cm^3
• 极化性: 35.044857 Å^3
• 极化表面积: 63.58 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: 1
• Log P: 2.95
• LOG S: -3.99
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 4