N-[(2-methoxyphenyl)methyl]-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 704916
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(onc1C)CSCC(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CSCc1onc(n1)C)Cc1ccccc1OC
• InChI: InChI=1S/C17H21N3O3S/c1-4-9-20(10-14-7-5-6-8-15(14)22-3)17(21)12-24-11-16-18-13(2)19-23-16/h4-8H,1,9-12H2,2-3H3
• InChIKey: FDPSXHMDEAJMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-methoxybenzyl)-2-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thio}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1852212
• LogD (pH = 7.4): 2.1852212
• Log P: 2.1852212
• 摩尔折射率: 96.3057 cm^3
• 极化性: 36.25062 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9