N-[(2-fluorophenyl)methyl]-2-{[3-(morpholin-4-yl)propyl]amino}acetamide

• ChemBase编号: 516153
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: N1(CCCNCC(=O)NCc2c(F)cccc2)CCOCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCCCN1CCOCC1
• InChI: InChI=1S/C16H24FN3O2/c17-15-5-2-1-4-14(15)12-19-16(21)13-18-6-3-7-20-8-10-22-11-9-20/h1-2,4-5,18H,3,6-13H2,(H,19,21)
• InChIKey: VNGRTUSVKKPKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[3-(morpholin-4-yl)propyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[3-(morpholin-4-yl)propyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-[(3-morpholin-4-ylpropyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.784291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.20288
• LogD (pH = 7.4): -1.1957841
• Log P: 0.42911714
• 摩尔折射率: 84.2849 cm^3
• 极化性: 32.634727 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.66
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8