1-[3-(4-fluorophenyl)propyl]-3-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 842995
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NCCCc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O2/c22-19-7-3-17(4-8-19)2-1-11-23-21(26)24-20-9-5-18(6-10-20)16-25-12-14-27-15-13-25/h3-10H,1-2,11-16H2,(H2,23,24,26)
• InChIKey: INTDAVWUIYRSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)propyl]-3-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 1-[3-(4-fluorophenyl)propyl]-3-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[3-(4-fluorophenyl)propyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.571788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0689986
• LogD (pH = 7.4): 3.3190067
• Log P: 3.424388
• 摩尔折射率: 106.2966 cm^3
• 极化性: 39.96718 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.74
• LOG S: -4.25
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7