N,2,8-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 417432
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N(C(c1nocc1)C)C
• Canonical SMILES: Cc1cc(C(=O)N(C(c2nocc2)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H19N3O2/c1-11-6-5-7-14-15(10-12(2)19-17(11)14)18(22)21(4)13(3)16-8-9-23-20-16/h5-10,13H,1-4H3
• InChIKey: ITSYQCBPPICDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,8-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,8-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,2,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8091636
• LogD (pH = 7.4): 2.8128912
• Log P: 2.8129392
• 摩尔折射率: 88.5101 cm^3
• 极化性: 34.403408 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.36
• LOG S: -3.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3