5-cyclopropyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 858434
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(C2CC2)ocn1
• Canonical SMILES: CN(C(=O)c1ncoc1C1CC1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-23(21(24)19-20(16-9-10-16)25-14-22-19)13-15-7-11-18(12-8-15)26-17-5-3-2-4-6-17/h2-8,11-12,14,16H,9-10,13H2,1H3
• InChIKey: HYUSWVBQCOQCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-(4-phenoxybenzyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4470708
• LogD (pH = 7.4): 3.4470708
• Log P: 3.4470708
• 摩尔折射率: 98.4637 cm^3
• 极化性: 37.468464 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.44
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6