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

• ChemBase编号: 785199
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)CC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc2cc(C)ccc2nc1C)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H22N4O2/c1-5-17-21-22-18(25-17)11-23(6-2)19(24)15-10-14-9-12(3)7-8-16(14)20-13(15)4/h7-10H,5-6,11H2,1-4H3
• InChIKey: HJYDORZUBBUWSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0178752
• LogD (pH = 7.4): 2.0329762
• Log P: 2.0331724
• 摩尔折射率: 97.1652 cm^3
• 极化性: 37.129833 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.12
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5