N-(3-cyclopentylpropyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 376345
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(C)cccc1C)CCCC1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-16-8-6-9-17(2)21(16)26-15-19-14-20(23-27-19)22(25)24(3)13-7-12-18-10-4-5-11-18/h6,8-9,14,18H,4-5,7,10-13,15H2,1-3H3
• InChIKey: PSIYBMUVFMNQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-5-[(2,6-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.016178
• LogD (pH = 7.4): 5.016178
• Log P: 5.016178
• 摩尔折射率: 107.4585 cm^3
• 极化性: 40.638683 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8