N-[1-(4-chlorophenyl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 330405
• 分子式: C21H21ClN2O4
• 平均质量: 400.85544
• 单一同位素质量: 400.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NC(c1ccc(cc1)Cl)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H21ClN2O4/c1-13-4-9-19(20(10-13)26-3)27-12-17-11-18(24-28-17)21(25)23-14(2)15-5-7-16(22)8-6-15/h4-11,14H,12H2,1-3H3,(H,23,25)
• InChIKey: HAICRTQVPMMNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)ethyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.276501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.385604
• LogD (pH = 7.4): 4.3855987
• Log P: 4.385604
• 摩尔折射率: 107.397 cm^3
• 极化性: 40.720387 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.33
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6