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

• ChemBase编号: 764055
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(Cc2noc(c2)C2CC2)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C20H21N3O2/c1-12-4-7-18-16(8-12)17(9-13(2)21-18)20(24)23(3)11-15-10-19(25-22-15)14-5-6-14/h4,7-10,14H,5-6,11H2,1-3H3
• InChIKey: ABDDFYCFRQRAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8624225
• LogD (pH = 7.4): 2.8674412
• Log P: 2.8675056
• 摩尔折射率: 96.3593 cm^3
• 极化性: 37.277973 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: 2.14
• LOG S: -3.47
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4