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

• ChemBase编号: 344731
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(noc1CN(C(=O)c1c2c(nc(c1)C)ccc(c2)CC)C)C1CC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C20H22N4O2/c1-4-13-5-8-17-15(10-13)16(9-12(2)21-17)20(25)24(3)11-18-22-19(23-26-18)14-6-7-14/h5,8-10,14H,4,6-7,11H2,1-3H3
• InChIKey: KADRNYKUTLVPNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.432003
• LogD (pH = 7.4): 3.4368346
• Log P: 3.4368966
• 摩尔折射率: 99.6641 cm^3
• 极化性: 38.243435 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: 2.67
• LOG S: -4.04
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5