N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 327819
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(C(=O)N(CCCOc2c(cccc2C)C)C)nonc1
• Canonical SMILES: CN(C(=O)c1nonc1)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C15H19N3O3/c1-11-6-4-7-12(2)14(11)20-9-5-8-18(3)15(19)13-10-16-21-17-13/h4,6-7,10H,5,8-9H2,1-3H3
• InChIKey: AWTNVOFSZOQVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.976786
• LogD (pH = 7.4): 1.976786
• Log P: 1.976786
• 摩尔折射率: 80.4284 cm^3
• 极化性: 29.49724 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.03
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6