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

• ChemBase编号: 706965
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCC1(C)ON=C(C1)C
• InChI: InChI=1S/C18H21N3O2/c1-11-5-6-16-14(7-11)15(8-12(2)20-16)17(22)19-10-18(4)9-13(3)21-23-18/h5-8H,9-10H2,1-4H3,(H,19,22)
• InChIKey: QFQYLZWUMUDYHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4353466
• LogD (pH = 7.4): 2.4506917
• Log P: 2.4508893
• 摩尔折射率: 88.5656 cm^3
• 极化性: 35.04648 Å^3
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.27
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 3