3-[2-(dimethylamino)ethyl]-1-(2-fluoro-4-methoxyphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 761159
• 分子式: C18H24FN3O2S
• 平均质量: 365.4654632
• 单一同位素质量: 365.15732624
• SMILES: C(=O)(Nc1c(cc(cc1)OC)F)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C18H24FN3O2S/c1-13-7-10-25-17(13)12-22(9-8-21(2)3)18(23)20-16-6-5-14(24-4)11-15(16)19/h5-7,10-11H,8-9,12H2,1-4H3,(H,20,23)
• InChIKey: XCUYTCIRUBRJKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.612184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62654686
• LogD (pH = 7.4): 2.3822057
• Log P: 3.479214
• 摩尔折射率: 100.6335 cm^3
• 极化性: 37.447273 Å^3
• 极化表面积: 44.81 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: 3.08
• LOG S: -4.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7