N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]pent-4-ynamide

• ChemBase编号: 604880
• 分子式: C16H21NOS
• 平均质量: 275.40904
• 单一同位素质量: 275.1343853
• SMILES: N(C(=O)CCC#C)(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: C#CCCC(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H21NOS/c1-3-4-9-16(18)17(14-7-5-6-8-14)12-15-11-10-13(2)19-15/h1,10-11,14H,4-9,12H2,2H3
• InChIKey: GMLBNNBDHUVMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]pent-4-ynamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]pent-4-ynamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]pent-4-ynamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8374991
• LogD (pH = 7.4): 3.8374994
• Log P: 3.8374994
• 摩尔折射率: 79.5218 cm^3
• 极化性: 30.375542 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.91
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6