1-(4-acetylphenyl)-3-[2-(dimethylamino)ethyl]-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 552079
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(cc1)C(=O)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-5-10-18(25-14)13-22(12-11-21(3)4)19(24)20-17-8-6-16(7-9-17)15(2)23/h5-10H,11-13H2,1-4H3,(H,20,24)
• InChIKey: OKAICNXYXIFSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylphenyl)-3-[2-(dimethylamino)ethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-(4-acetylphenyl)-3-[2-(dimethylamino)ethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N'-(4-acetylphenyl)-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.8275585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3315988
• LogD (pH = 7.4): 2.0872808
• Log P: 3.1842701
• 摩尔折射率: 104.3718 cm^3
• 极化性: 38.975906 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.1
• LOG S: -4.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7