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

• ChemBase编号: 701482
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(Cc2noc(c2)C2CC2)C)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(Cc1noc(c1)C1CC1)C)c(c(n2)C)C
• InChI: InChI=1S/C21H23N3O2/c1-12-5-8-18-17(9-12)20(13(2)14(3)22-18)21(25)24(4)11-16-10-19(26-23-16)15-6-7-15/h5,8-10,15H,6-7,11H2,1-4H3
• InChIKey: BKPLPZIGAOCDDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3689954
• LogD (pH = 7.4): 3.3807745
• Log P: 3.3809268
• 摩尔折射率: 101.4005 cm^3
• 极化性: 39.04246 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: 2.6
• LOG S: -3.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4