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

• ChemBase编号: 853509
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CCC(=O)NC(c1n(ccn1)C)C1CC1)c1ccccc1
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-24-12-11-20-19(24)17(13-7-8-13)21-15(25)9-10-16-22-18(23-26-16)14-5-3-2-4-6-14/h2-6,11-13,17H,7-10H2,1H3,(H,21,25)
• InChIKey: KXTDMRNRCCMYBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.668209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9697672
• LogD (pH = 7.4): 2.480774
• Log P: 2.495948
• 摩尔折射率: 107.6165 cm^3
• 极化性: 37.259445 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: 1.83
• LOG S: -3.33
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7