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

• ChemBase编号: 792918
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CCC(=O)N(CCCc1n(ccn1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-23-14-12-20-16(23)9-6-13-24(2)18(25)11-10-17-21-19(22-26-17)15-7-4-3-5-8-15/h3-5,7-8,12,14H,6,9-11,13H2,1-2H3
• InChIKey: JLUSTDWKRCJDJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.494868
• LogD (pH = 7.4): 2.2290878
• Log P: 2.2684436
• 摩尔折射率: 110.2803 cm^3
• 极化性: 37.98525 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8