1-(3-chloro-5-fluorophenyl)-3-[2-(dimethylamino)ethyl]-3-ethylurea

• ChemBase编号: 334854
• 分子式: C13H19ClFN3O
• 平均质量: 287.7608632
• 单一同位素质量: 287.12006814
• SMILES: C(=O)(Nc1cc(cc(c1)Cl)F)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(F)cc(c1)Cl)CCN(C)C
• InChI: InChI=1S/C13H19ClFN3O/c1-4-18(6-5-17(2)3)13(19)16-12-8-10(14)7-11(15)9-12/h7-9H,4-6H2,1-3H3,(H,16,19)
• InChIKey: SKZXLXAORSSPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-fluorophenyl)-3-[2-(dimethylamino)ethyl]-3-ethylurea
• IUPAC传统名: 1-(3-chloro-5-fluorophenyl)-3-[2-(dimethylamino)ethyl]-3-ethylurea
• 别名: N'-(3-chloro-5-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-ethylurea

理论计算性质

JChem

• Acid pKa: 12.621718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.40616626
• LogD (pH = 7.4): 1.3494309
• Log P: 2.4469619
• 摩尔折射率: 77.18 cm^3
• 极化性: 28.656733 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: 2.64
• LOG S: -3.55
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5