N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide

• ChemBase编号: 486707
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(CNC(=O)CC(=O)Nc2c(ccc(c2)C)C)N(C)C)c(ccs1)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C20H27N3O2S/c1-13-6-7-14(2)16(10-13)22-19(25)11-18(24)21-12-17(23(4)5)20-15(3)8-9-26-20/h6-10,17H,11-12H2,1-5H3,(H,21,24)(H,22,25)
• InChIKey: IFVQIZPCDAHKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-N'-(2,5-dimethylphenyl)malonamide

理论计算性质

JChem

• Log P: 3.7759483
• 摩尔折射率: 108.2994 cm^3
• 极化性: 40.682106 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.184378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0800482
• LogD (pH = 7.4): 2.8529377

Provided by Chembridge

• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2