N-cyclopentyl-2-(methylsulfanyl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 546169
• 分子式: C17H21NOS
• 平均质量: 287.41974
• 单一同位素质量: 287.1343853
• SMILES: C(#Cc1ccccc1)CN(C(=O)CSC)C1CCCC1
• Canonical SMILES: CSCC(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C17H21NOS/c1-20-14-17(19)18(16-11-5-6-12-16)13-7-10-15-8-3-2-4-9-15/h2-4,8-9,16H,5-6,11-14H2,1H3
• InChIKey: BMCAFLKMEMIING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(methylsulfanyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(methylsulfanyl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-cyclopentyl-2-(methylthio)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5836575
• LogD (pH = 7.4): 3.5836575
• Log P: 3.5836575
• 摩尔折射率: 83.3972 cm^3
• 极化性: 33.030796 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.1
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6