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

• ChemBase编号: 553973
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(Oc2c(F)cccc2)c(NC(=O)NCCN2CCOCC2)cccn1
• Canonical SMILES: O=C(Nc1cccnc1Oc1ccccc1F)NCCN1CCOCC1
• InChI: InChI=1S/C18H21FN4O3/c19-14-4-1-2-6-16(14)26-17-15(5-3-7-20-17)22-18(24)21-8-9-23-10-12-25-13-11-23/h1-7H,8-13H2,(H2,21,22,24)
• InChIKey: BRNUOEQXIDOUIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0717535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2223347
• LogD (pH = 7.4): 1.8995732
• Log P: 1.921005
• 摩尔折射率: 96.2018 cm^3
• 极化性: 36.18647 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.16
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6