2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]acetamide

• ChemBase编号: 319083
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: c1(C(C(=O)NCCc2c(ccs2)C)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCc1sccc1C)N(C)C
• InChI: InChI=1S/C18H24N2OS/c1-13-6-5-7-15(12-13)17(20(3)4)18(21)19-10-8-16-14(2)9-11-22-16/h5-7,9,11-12,17H,8,10H2,1-4H3,(H,19,21)
• InChIKey: LYASTRDEHXDMAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.680421
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1175432
• LogD (pH = 7.4): 3.6925697
• Log P: 3.974174
• 摩尔折射率: 93.5998 cm^3
• 极化性: 35.875614 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6