(3-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)urea

• ChemBase编号: 452810
• 分子式: C15H20FN3O3
• 平均质量: 309.3360032
• 单一同位素质量: 309.14886974
• SMILES: N1(C(=O)CCNC(=O)N)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H20FN3O3/c16-12-3-1-2-11(8-12)9-13-10-19(6-7-22-13)14(20)4-5-18-15(17)21/h1-3,8,13H,4-7,9-10H2,(H3,17,18,21)
• InChIKey: AFIRWNNMQVJLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)urea
• IUPAC传统名: 3-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-3-oxopropylurea
• 别名: N-{3-[2-(3-fluorobenzyl)-4-morpholinyl]-3-oxopropyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.001803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21235058
• LogD (pH = 7.4): 0.21235064
• Log P: 0.21235064
• 摩尔折射率: 78.7676 cm^3
• 极化性: 30.173225 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.07
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5