(3E)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]pent-3-enamide

• ChemBase编号: 452097
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: c1(c(ccs1)C)CN(C(=O)C/C=C/C)CCN(C)C
• Canonical SMILES: C/C=C/CC(=O)N(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C15H24N2OS/c1-5-6-7-15(18)17(10-9-16(3)4)12-14-13(2)8-11-19-14/h5-6,8,11H,7,9-10,12H2,1-4H3/b6-5+
• InChIKey: KSBMDOZVLOJGQX-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]pent-3-enamide
• IUPAC传统名: (3E)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]pent-3-enamide
• 别名: (3E)-N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]pent-3-enamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.039999127
• LogD (pH = 7.4): 1.7153964
• Log P: 2.8142357
• 摩尔折射率: 83.7676 cm^3
• 极化性: 31.642033 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7