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

• ChemBase编号: 787800
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1noc(c1)COc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-11(18-12(2)27-13(3)21-18)20-19(23)17-9-16(26-22-17)10-25-15-7-5-6-14(8-15)24-4/h5-9,11H,10H2,1-4H3,(H,20,23)
• InChIKey: DKIFHFPAGYQDMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.136685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.926201
• LogD (pH = 7.4): 2.9294682
• Log P: 2.9295173
• 摩尔折射率: 101.8093 cm^3
• 极化性: 38.432514 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: 2.99
• LOG S: -5.24
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6