N-ethyl-2-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 666709
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(noc1CCC)CN(C(=O)c1c(C)cccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccccc1C)CC
• InChI: InChI=1S/C16H21N3O2/c1-4-8-15-17-14(18-21-15)11-19(5-2)16(20)13-10-7-6-9-12(13)3/h6-7,9-10H,4-5,8,11H2,1-3H3
• InChIKey: UTSLUXFIRNJWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: N-ethyl-2-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: N-ethyl-2-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3655095
• LogD (pH = 7.4): 3.3655097
• Log P: 3.3655097
• 摩尔折射率: 83.1276 cm^3
• 极化性: 30.605486 Å^3
• 极化表面积: 59.23 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: 2.5
• LOG S: -3.43
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6