5-(4-chloro-2-methoxyphenoxymethyl)-N-methyl-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 352226
• 分子式: C17H19ClN2O5
• 平均质量: 366.79616
• 单一同位素质量: 366.0982494
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C17H19ClN2O5/c1-20(12-5-6-23-9-12)17(21)14-8-13(25-19-14)10-24-15-4-3-11(18)7-16(15)22-2/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: OVTXTPGAYQRUOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.8312 cm^3
• 极化性: 34.958874 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8560367
• LogD (pH = 7.4): 1.8560367
• Log P: 1.8560367

Provided by Chembridge

• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.25