N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 824033
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1(C(=O)N(Cc2nocc2)C)cc(nc2c1cccc2)c1cncnc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cncnc1)Cc1nocc1
• InChI: InChI=1S/C19H15N5O2/c1-24(11-14-6-7-26-23-14)19(25)16-8-18(13-9-20-12-21-10-13)22-17-5-3-2-4-15(16)17/h2-10,12H,11H2,1H3
• InChIKey: HHDIDBFBZROPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7089097
• LogD (pH = 7.4): 1.7089481
• Log P: 1.7089486
• 摩尔折射率: 95.812 cm^3
• 极化性: 38.208115 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4