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

• ChemBase编号: 671530
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CCC(=O)N(Cc1n(ccn1)C)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)CCc1onc(n1)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-3-23(13-15-19-11-12-22(15)2)17(24)10-9-16-20-18(21-25-16)14-7-5-4-6-8-14/h4-8,11-12H,3,9-10,13H2,1-2H3
• InChIKey: RNKWEORPUFHARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 1.5818729
• LogD (pH = 7.4): 2.135117
• Log P: 2.153148
• 摩尔折射率: 105.5745 cm^3
• 极化性: 36.14505 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.95
• LOG S: -3.34
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7