N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 768623
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCCc1c(onc1C)C)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)16-18-9-10-21(16)13(4)17(22)19-8-6-7-15-12(3)20-23-14(15)5/h9-11,13H,6-8H2,1-5H3,(H,19,22)
• InChIKey: UEXHCKLOFFDOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.982323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1109447
• LogD (pH = 7.4): 1.9290735
• Log P: 2.0616996
• 摩尔折射率: 90.0008 cm^3
• 极化性: 33.961937 Å^3
• 极化表面积: 72.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.69
• 极化表面积: 72.95 Å^2