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

• ChemBase编号: 784417
• 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(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(Cc1ccccc1OC)C
• InChI: InChI=1S/C21H21ClN2O5/c1-24(12-14-6-4-5-7-18(14)26-2)21(25)17-11-16(29-23-17)13-28-19-9-8-15(22)10-20(19)27-3/h4-11H,12-13H2,1-3H3
• InChIKey: GFPIQJLDQUUSMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5216122
• LogD (pH = 7.4): 3.5216122
• Log P: 3.5216122
• 摩尔折射率: 109.2969 cm^3
• 极化性: 41.50327 Å^3
• 极化表面积: 74.03 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: 0
• Log P: 3.42
• LOG S: -4.58
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6