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

• ChemBase编号: 520636
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)19-13-18(23-26-19)20(25)22-17(16-7-5-4-6-8-16)9-11-24-12-10-21-15(24)3/h4-8,10,12-14,17H,9,11H2,1-3H3,(H,22,25)
• InChIKey: HBHWDNOSKQSQLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.493891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7463466
• LogD (pH = 7.4): 2.514291
• Log P: 2.759206
• 摩尔折射率: 100.7778 cm^3
• 极化性: 37.892044 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: 2.31
• LOG S: -3.74
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7