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

• ChemBase编号: 367505
• 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)NCc1nc(c(s1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-11-5-6-15(16(7-11)24-4)25-10-17-22-14(9-26-17)19(23)20-8-18-21-12(2)13(3)27-18/h5-7,9H,8,10H2,1-4H3,(H,20,23)
• InChIKey: ZABKUNADGGJYAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.976967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.604085
• LogD (pH = 7.4): 2.604668
• Log P: 2.6046855
• 摩尔折射率: 101.0735 cm^3
• 极化性: 38.356125 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: 2.82
• LOG S: -5.18
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6