2-(2-methoxy-4-methylphenoxymethyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 330556
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-11-5-6-16(17(7-11)24-4)25-9-18-22-14(8-26-18)19(23)20-12(2)15-10-27-13(3)21-15/h5-8,10,12H,9H2,1-4H3,(H,20,23)
• InChIKey: LWVLABUTFYBCFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.150703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5267332
• LogD (pH = 7.4): 2.5275714
• Log P: 2.527589
• 摩尔折射率: 100.5111 cm^3
• 极化性: 38.432457 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.98
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6