N-[3-(3,5-dimethylphenoxy)propyl]-N,2,4-trimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 740954
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(nc(o1)C)C)C(=O)N(CCCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1oc(c(n1)C)C(=O)N(CCCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H24N2O3/c1-12-9-13(2)11-16(10-12)22-8-6-7-20(5)18(21)17-14(3)19-15(4)23-17/h9-11H,6-8H2,1-5H3
• InChIKey: CYABJCLLAXRERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethylphenoxy)propyl]-N,2,4-trimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylphenoxy)propyl]-N,2,4-trimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[3-(3,5-dimethylphenoxy)propyl]-N,2,4-trimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1184168
• LogD (pH = 7.4): 2.1184177
• Log P: 2.1184177
• 摩尔折射率: 90.0489 cm^3
• 极化性: 33.854877 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.9
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6