2-[3-({[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 817941
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(C(CNC(=O)Nc2cc(CC(=O)NC)ccc2)N(C)C)c(ccs1)C
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-8-9-26-18(13)16(23(3)4)12-21-19(25)22-15-7-5-6-14(10-15)11-17(24)20-2/h5-10,16H,11-12H2,1-4H3,(H,20,24)(H2,21,22,25)
• InChIKey: XYMQRWDHAUQYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[3-({[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-{3-[({[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.5008955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.30944875
• LogD (pH = 7.4): 1.463514
• Log P: 2.3847558
• 摩尔折射率: 106.7539 cm^3
• 极化性: 40.132412 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.4
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7