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

• ChemBase编号: 437371
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)CCn1ccnc1C
• InChI: InChI=1S/C20H22N4O4/c1-14(25)16-4-6-17(7-5-16)27-13-18-12-19(22-28-18)20(26)23(3)10-11-24-9-8-21-15(24)2/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: VXFJVECVBQVYDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.084386505
• LogD (pH = 7.4): 0.8547293
• Log P: 1.0960761
• 摩尔折射率: 103.7371 cm^3
• 极化性: 38.746315 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.34
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8