3-[(4-acetylmorpholin-2-yl)methyl]-1-[4-(2-fluorophenoxy)phenyl]urea

• ChemBase编号: 575565
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: N1(C(=O)C)CC(OCC1)CNC(=O)Nc1ccc(Oc2c(F)cccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1F)NCC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C20H22FN3O4/c1-14(25)24-10-11-27-17(13-24)12-22-20(26)23-15-6-8-16(9-7-15)28-19-5-3-2-4-18(19)21/h2-9,17H,10-13H2,1H3,(H2,22,23,26)
• InChIKey: KRLPJCXIJHEYLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8308812
• LogD (pH = 7.4): 1.8308812
• Log P: 1.8308814
• 摩尔折射率: 101.9866 cm^3
• 极化性: 38.616467 Å^3
• 极化表面积: 79.9 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: 2.8
• LOG S: -4.42
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5