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

• ChemBase编号: 780637
• 分子式: C23H23ClN2O4
• 平均质量: 426.89272
• 单一同位素质量: 426.13463491
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C23H23ClN2O4/c1-28-22-11-18(24)9-10-21(22)29-15-19-12-20(25-30-19)23(27)26(14-17-7-8-17)13-16-5-3-2-4-6-16/h2-6,9-12,17H,7-8,13-15H2,1H3
• InChIKey: GHKIIEONUSUAME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.459861
• LogD (pH = 7.4): 4.459861
• Log P: 4.459861
• 摩尔折射率: 114.7757 cm^3
• 极化性: 43.74556 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.08
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8