1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea

• ChemBase编号: 418892
• 分子式: C13H16F5N3O
• 平均质量: 325.277656
• 单一同位素质量: 325.12135325
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N(CCN(C)C)C)cc1F)F
• Canonical SMILES: CN(C(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F)CCN(C)C
• InChI: InChI=1S/C13H16F5N3O/c1-20(2)4-5-21(3)12(22)19-8-6-9(14)11(10(15)7-8)13(16,17)18/h6-7H,4-5H2,1-3H3,(H,19,22)
• InChIKey: JNBGVSDQBKXBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea
• IUPAC传统名: 1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]-3-methylurea
• 别名: N'-[3,5-difluoro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.463657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.34684676
• LogD (pH = 7.4): 1.4086796
• Log P: 2.5066597
• 摩尔折射率: 73.8167 cm^3
• 极化性: 26.036537 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: 3.01
• LOG S: -4.14
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5