3-[2-(dimethylamino)ethyl]-3-ethyl-1-(3-fluoro-5-methylphenyl)urea

• ChemBase编号: 472204
• 分子式: C14H22FN3O
• 平均质量: 267.3423832
• 单一同位素质量: 267.17469056
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(C)cc(c1)F)CCN(C)C
• InChI: InChI=1S/C14H22FN3O/c1-5-18(7-6-17(3)4)14(19)16-13-9-11(2)8-12(15)10-13/h8-10H,5-7H2,1-4H3,(H,16,19)
• InChIKey: FBDDMBUKQNJTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-(3-fluoro-5-methylphenyl)urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-3-ethyl-1-(3-fluoro-5-methylphenyl)urea
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-N'-(3-fluoro-5-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 12.883462
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.49678975
• LogD (pH = 7.4): 1.2588085
• Log P: 2.3563385
• 摩尔折射率: 77.4164 cm^3
• 极化性: 28.503132 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5