N-cyclopentyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 540883
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: o1c(nnc1C)SCC(=O)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C19H21N3O2S/c1-15-20-21-19(24-15)25-14-18(23)22(17-11-5-6-12-17)13-7-10-16-8-3-2-4-9-16/h2-4,8-9,17H,5-6,11-14H2,1H3
• InChIKey: QSSNYLNBCXPYGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.551908
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7502952
• LogD (pH = 7.4): 2.7502954
• Log P: 2.7502954
• 摩尔折射率: 98.162 cm^3
• 极化性: 37.677464 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: 1.72
• LOG S: -3.26
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7