N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 633796
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1nc(on1)COC)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C14H21N5O3/c1-9(2)13-15-5-6-19(13)10(3)14(20)16-7-11-17-12(8-21-4)22-18-11/h5-6,9-10H,7-8H2,1-4H3,(H,16,20)
• InChIKey: ROOYMEVUFFXMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.206156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0914754
• LogD (pH = 7.4): 0.7982011
• Log P: 0.93393797
• 摩尔折射率: 80.4825 cm^3
• 极化性: 30.332218 Å^3
• 极化表面积: 95.07 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: 1
• Log P: -0.19
• LOG S: -2.59
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7