5-(4-chloro-2-methoxyphenoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 469753
• 分子式: C17H16ClN3O4S
• 平均质量: 393.84464
• 单一同位素质量: 393.05500469
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1nc(sc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C17H16ClN3O4S/c1-10-20-12(9-26-10)7-19-17(22)14-6-13(25-21-14)8-24-15-4-3-11(18)5-16(15)23-2/h3-6,9H,7-8H2,1-2H3,(H,19,22)
• InChIKey: SEVBZKYYKFTEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.990835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3179429
• LogD (pH = 7.4): 2.3189144
• Log P: 2.3189368
• 摩尔折射率: 97.0639 cm^3
• 极化性: 36.787666 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: 2.67
• LOG S: -5.12
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6