1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea

• ChemBase编号: 841726
• 分子式: C15H23F2N3O2
• 平均质量: 315.3588264
• 单一同位素质量: 315.17583343
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)OC(F)F)CCN(C)C
• InChI: InChI=1S/C15H23F2N3O2/c1-5-20(9-8-19(3)4)15(21)18-13-7-6-12(10-11(13)2)22-14(16)17/h6-7,10,14H,5,8-9H2,1-4H3,(H,18,21)
• InChIKey: YGICEXHKHKLROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
• 别名: N'-[4-(difluoromethoxy)-2-methylphenyl]-N-[2-(dimethylamino)ethyl]-N-ethylurea

理论计算性质

JChem

• Acid pKa: 14.044239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12959507
• LogD (pH = 7.4): 1.8851945
• Log P: 2.9827237
• 摩尔折射率: 83.6721 cm^3
• 极化性: 30.838978 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: 2.15
• LOG S: -3.34
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7