2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 319102
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(noc1CN(C(=O)CSCC1CC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CSCC1CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c1-19(15(20)11-22-10-12-7-8-12)9-14-17-16(18-21-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
• InChIKey: ZBIZLELGUCQYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-[(cyclopropylmethyl)thio]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7508745
• LogD (pH = 7.4): 2.7508745
• Log P: 2.7508745
• 摩尔折射率: 98.6975 cm^3
• 极化性: 33.991512 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7