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

• ChemBase编号: 452035
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1ccncc1)C(c1nocc1)C
• InChI: InChI=1S/C21H18N4O2/c1-14(18-9-12-27-24-18)25(2)21(26)17-13-20(15-7-10-22-11-8-15)23-19-6-4-3-5-16(17)19/h3-14H,1-2H3
• InChIKey: GBFVYQAYGSJBTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9650156
• LogD (pH = 7.4): 2.9833114
• Log P: 2.9835508
• 摩尔折射率: 101.4847 cm^3
• 极化性: 40.9527 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4