N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(morpholin-4-yl)propyl]propanamide

• ChemBase编号: 551543
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc(on1)CCC(=O)N(CC(N1CCOCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(CC(N1CCOCC1)C)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O3/c1-15-6-4-5-7-17(15)20-21-18(27-22-20)8-9-19(25)23(3)14-16(2)24-10-12-26-13-11-24/h4-7,16H,8-14H2,1-3H3
• InChIKey: HWFUXWHGQFAORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(morpholin-4-yl)propyl]propanamide
• 别名: N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-morpholin-4-ylpropyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2656646
• LogD (pH = 7.4): 2.3779974
• Log P: 2.4500537
• 摩尔折射率: 115.5884 cm^3
• 极化性: 40.4374 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7