N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 409976
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1noc(c1)CCC)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O3/c1-4-5-16-12-17(19-23-16)18(21)20(10-11-22-3)13-15-8-6-14(2)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3
• InChIKey: QCTMNKIGJPGHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-5-propylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3792052
• LogD (pH = 7.4): 3.3792055
• Log P: 3.3792055
• 摩尔折射率: 90.9718 cm^3
• 极化性: 34.020855 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.31
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8