5-(2-methoxy-4-methylphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 371595
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C21H26N4O4/c1-14(2)25(12-20-22-8-9-24(20)4)21(26)17-11-16(29-23-17)13-28-18-7-6-15(3)10-19(18)27-5/h6-11,14H,12-13H2,1-5H3
• InChIKey: OYPFZCILKMHIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-5-(2-methoxy-4-methylphenoxymethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-5-[(2-methoxy-4-methylphenoxy)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9919872
• LogD (pH = 7.4): 2.522766
• Log P: 2.5404158
• 摩尔折射率: 109.416 cm^3
• 极化性: 41.119568 Å^3
• 极化表面积: 82.62 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: 1.9
• LOG S: -3.8
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6