N-benzyl-5-(4-chloro-2-methoxyphenoxymethyl)-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 435622
• 分子式: C21H21ClN2O5
• 平均质量: 416.85484
• 单一同位素质量: 416.11389946
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)COc1ccc(cc1OC)Cl)Cc1ccccc1
• InChI: InChI=1S/C21H21ClN2O5/c1-27-20-11-16(22)7-8-19(20)28-14-17-12-18(23-29-17)21(26)24(9-10-25)13-15-5-3-2-4-6-15/h2-8,11-12,25H,9-10,13-14H2,1H3
• InChIKey: JTWYNGDWGIPKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9891815
• LogD (pH = 7.4): 2.9891815
• Log P: 2.9891815
• 摩尔折射率: 109.126 cm^3
• 极化性: 41.44958 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.38
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 8