N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 664306
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(c(C(=O)NCC3ON=C(C3)CC)cc(n1)C)ccc(c2C)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C19H23N3O2/c1-5-14-9-15(24-22-14)10-20-19(23)17-8-12(3)21-18-13(4)11(2)6-7-16(17)18/h6-8,15H,5,9-10H2,1-4H3,(H,20,23)
• InChIKey: BAXNOFCUXBMONW-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]-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,7,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.288906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3647683
• LogD (pH = 7.4): 3.3840215
• Log P: 3.3842697
• 摩尔折射率: 93.5955 cm^3
• 极化性: 36.81183 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: 3.74
• LOG S: -4.76
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 4