N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 761746
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H19N3O3/c1-12-4-6-17-15(8-12)16(9-13(2)23-17)21(25)22-11-20-24-18-10-14(26-3)5-7-19(18)27-20/h4-10H,11H2,1-3H3,(H,22,25)
• InChIKey: XGDWOQHJXFZQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.804664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8311229
• LogD (pH = 7.4): 2.8365269
• Log P: 2.8365963
• 摩尔折射率: 100.655 cm^3
• 极化性: 40.76289 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.54
• LOG S: -5.97
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4