N-methyl-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 830447
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12(2)19-20-15(22-27-19)11-24(4)17(25)9-8-16-21-18(23-26-16)14-7-5-6-13(3)10-14/h5-7,10,12H,8-9,11H2,1-4H3
• InChIKey: DRQGNYBXWHDMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-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): 3.7465248
• LogD (pH = 7.4): 3.7465248
• Log P: 3.7465248
• 摩尔折射率: 112.4575 cm^3
• 极化性: 38.07602 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7