3-ethyl-1-[4-(2-fluorophenoxy)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 766664
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)N(CCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)Oc1ccccc1F)CCN1CCOCC1
• InChI: InChI=1S/C21H26FN3O3/c1-2-25(12-11-24-13-15-27-16-14-24)21(26)23-17-7-9-18(10-8-17)28-20-6-4-3-5-19(20)22/h3-10H,2,11-16H2,1H3,(H,23,26)
• InChIKey: JVTBYVMCNUWGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[4-(2-fluorophenoxy)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-[4-(2-fluorophenoxy)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-ethyl-N'-[4-(2-fluorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.867487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2183533
• LogD (pH = 7.4): 3.087644
• Log P: 3.124704
• 摩尔折射率: 107.6905 cm^3
• 极化性: 40.71905 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.51
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7