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

• ChemBase编号: 562617
• 分子式: C17H19ClN2O5
• 平均质量: 366.79616
• 单一同位素质量: 366.0982494
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H19ClN2O5/c1-22-16-7-11(18)4-5-15(16)24-10-13-8-14(20-25-13)17(21)19-9-12-3-2-6-23-12/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H,19,21)
• InChIKey: MBQPSNBDZSHRDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.149665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1497233
• LogD (pH = 7.4): 2.1497164
• Log P: 2.1497233
• 摩尔折射率: 91.5791 cm^3
• 极化性: 34.958923 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.76
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7