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

• ChemBase编号: 737209
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H21N3O4S/c1-12-13(2)27-18(21-12)7-8-20-19(23)17-10-16(26-22-17)11-25-15-6-4-5-14(9-15)24-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,23)
• InChIKey: HAGQJGBPACRLTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5965962
• LogD (pH = 7.4): 2.5977445
• Log P: 2.5977657
• 摩尔折射率: 102.0148 cm^3
• 极化性: 38.432766 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.45
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7