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

• ChemBase编号: 541227
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1nc(sc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C18H19N3O4S/c1-11-4-5-15(16(6-11)23-3)24-9-17-21-14(8-25-17)18(22)19-7-13-10-26-12(2)20-13/h4-6,8,10H,7,9H2,1-3H3,(H,19,22)
• InChIKey: PWODVSHKTKQMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.02383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9578309
• LogD (pH = 7.4): 1.9588032
• Log P: 1.9588249
• 摩尔折射率: 96.0172 cm^3
• 极化性: 36.60361 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: 2.37
• LOG S: -4.55
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6