N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pent-4-ynamide

• ChemBase编号: 728491
• 分子式: C15H21NOS
• 平均质量: 263.39834
• 单一同位素质量: 263.1343853
• SMILES: c1(CN(C(=O)CCC#C)CC(C)C)c(ccs1)C
• Canonical SMILES: C#CCCC(=O)N(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C15H21NOS/c1-5-6-7-15(17)16(10-12(2)3)11-14-13(4)8-9-18-14/h1,8-9,12H,6-7,10-11H2,2-4H3
• InChIKey: YKPATJJOKXQCHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pent-4-ynamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pent-4-ynamide
• 别名: N-isobutyl-N-[(3-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): 3.5946612
• LogD (pH = 7.4): 3.5946612
• Log P: 3.5946612
• 摩尔折射率: 76.8377 cm^3
• 极化性: 29.258667 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: 3.1
• LOG S: -3.77
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7