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

• ChemBase编号: 400977
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-3-6-18(7-8-18)20-17(22)14-10-13(25-21-14)11-24-15-5-4-12(19)9-16(15)23-2/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,20,22)
• InChIKey: UEANBONVEMVRHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.42801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4443665
• LogD (pH = 7.4): 3.4443629
• Log P: 3.4443665
• 摩尔折射率: 94.2988 cm^3
• 极化性: 36.04595 Å^3

Provided by Chembridge

• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.42