N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 727257
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(C(CNC(=O)c2c(cco2)C)N(C)C)c(ccs1)C
• Canonical SMILES: O=C(c1occc1C)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C15H20N2O2S/c1-10-5-7-19-13(10)15(18)16-9-12(17(3)4)14-11(2)6-8-20-14/h5-8,12H,9H2,1-4H3,(H,16,18)
• InChIKey: HJQINXXIIOTKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-methylfuran-2-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.534143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15496655
• LogD (pH = 7.4): 1.9278766
• Log P: 2.8504176
• 摩尔折射率: 81.6982 cm^3
• 极化性: 30.705482 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.56
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5