5-(2-methoxyphenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 523640
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C20H26N2O5/c1-22(10-7-15-8-11-25-12-9-15)20(23)17-13-16(27-21-17)14-26-19-6-4-3-5-18(19)24-2/h3-6,13,15H,7-12,14H2,1-2H3
• InChIKey: XTPWJQSERDJYPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1391675
• LogD (pH = 7.4): 2.1391675
• Log P: 2.1391675
• 摩尔折射率: 101.3878 cm^3
• 极化性: 38.524284 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: 1.31
• LOG S: -2.95
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7