N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 778752
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CCC(=O)NC(c1n(ccn1)C)C(C)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-13(2)17(19-20-11-12-24(19)3)21-15(25)9-10-16-22-18(23-26-16)14-7-5-4-6-8-14/h4-8,11-13,17H,9-10H2,1-3H3,(H,21,25)
• InChIKey: PZTGOELGSSMELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.770583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4399383
• LogD (pH = 7.4): 2.9511936
• Log P: 2.9663823
• 摩尔折射率: 109.4187 cm^3
• 极化性: 37.9838 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7