2-ethyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 726977
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)NC(CCn2cncc2)c2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1ccccc1)CCn1cncc1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-17-21-14(2)18(25-17)19(24)22-16(15-7-5-4-6-8-15)9-11-23-12-10-20-13-23/h4-8,10,12-13,16H,3,9,11H2,1-2H3,(H,22,24)
• InChIKey: FWNINJYEXSOGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(imidazol-1-yl)-1-phenylpropyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.028418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0827341
• LogD (pH = 7.4): 1.5469087
• Log P: 1.6155523
• 摩尔折射率: 95.3678 cm^3
• 极化性: 36.05125 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7