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

• ChemBase编号: 473988
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: o1c(nnc1C)SCC(=O)N(C(c1cc2c(cc1)cccc2)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)cccc2)C)C)CSc1nnc(o1)C
• InChI: InChI=1S/C18H19N3O2S/c1-12(15-9-8-14-6-4-5-7-16(14)10-15)21(3)17(22)11-24-18-20-19-13(2)23-18/h4-10,12H,11H2,1-3H3
• InChIKey: ZHIKRQSWJFPFNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.668554
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3278012
• LogD (pH = 7.4): 2.3278012
• Log P: 2.3278012
• 摩尔折射率: 96.9859 cm^3
• 极化性: 37.793095 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5