N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 475619
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(noc1CCC(=O)N(CCOc1c(cc(cc1)C)C)C)c1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)CCc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C21H24N4O3/c1-15-4-5-18(16(2)14-15)27-13-12-25(3)20(26)7-6-19-23-21(24-28-19)17-8-10-22-11-9-17/h4-5,8-11,14H,6-7,12-13H2,1-3H3
• InChIKey: OBRKDGLWEWSGGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1954103
• LogD (pH = 7.4): 3.1959596
• Log P: 3.1959665
• 摩尔折射率: 117.5125 cm^3
• 极化性: 40.881676 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.08
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8