1-[4-(4-chlorophenoxy)phenyl]-3-[(4-methylmorpholin-2-yl)methyl]urea

• ChemBase编号: 717712
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C(=O)(Nc1ccc(Oc2ccc(Cl)cc2)cc1)NCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CNC(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-23-10-11-25-18(13-23)12-21-19(24)22-15-4-8-17(9-5-15)26-16-6-2-14(20)3-7-16/h2-9,18H,10-13H2,1H3,(H2,21,22,24)
• InChIKey: KAXXSGGYHROBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenoxy)phenyl]-3-[(4-methylmorpholin-2-yl)methyl]urea
• IUPAC传统名: 1-[4-(4-chlorophenoxy)phenyl]-3-[(4-methylmorpholin-2-yl)methyl]urea
• 别名: N-[4-(4-chlorophenoxy)phenyl]-N'-[(4-methylmorpholin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.050209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8422793
• LogD (pH = 7.4): 2.9865882
• Log P: 3.0653298
• 摩尔折射率: 102.3038 cm^3
• 极化性: 39.24002 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.83
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5