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

• ChemBase编号: 539605
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N(Cc2onc(c2)CC)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cc(C)nc2c1cc(C)cc2)C
• InChI: InChI=1S/C19H21N3O2/c1-5-14-10-15(24-21-14)11-22(4)19(23)17-9-13(3)20-18-7-6-12(2)8-16(17)18/h6-10H,5,11H2,1-4H3
• InChIKey: ZUMAHBGPTGUTAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.909535
• LogD (pH = 7.4): 2.9145458
• Log P: 2.9146101
• 摩尔折射率: 93.6343 cm^3
• 极化性: 36.164345 Å^3
• 极化表面积: 59.23 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: 2.85
• LOG S: -4.0
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4