N-benzyl-5-cyclopropyl-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 826736
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(C(Cc2[nH]cnc2)CO)Cc2ccccc2)c(C2CC2)ocn1
• Canonical SMILES: OCC(N(C(=O)c1ncoc1C1CC1)Cc1ccccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C20H22N4O3/c25-11-17(8-16-9-21-12-22-16)24(10-14-4-2-1-3-5-14)20(26)18-19(15-6-7-15)27-13-23-18/h1-5,9,12-13,15,17,25H,6-8,10-11H2,(H,21,22)
• InChIKey: LDTBUWDNMZJKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-cyclopropyl-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-benzyl-5-cyclopropyl-N-[1-hydroxy-3-(3H-imidazol-4-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: N-benzyl-5-cyclopropyl-N-[2-hydroxy-1-(1H-imidazol-5-ylmethyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.92726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37478334
• LogD (pH = 7.4): 0.83938813
• Log P: 0.9024127
• 摩尔折射率: 100.4957 cm^3
• 极化性: 37.88232 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.27
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 8