N-[(2-fluorophenyl)methyl]-2-{[3-(2-hydroxyphenyl)propyl]amino}acetamide

• ChemBase编号: 365113
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(CNC(=O)CNCCCc2c(O)cccc2)c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCCCc1ccccc1O
• InChI: InChI=1S/C18H21FN2O2/c19-16-9-3-1-7-15(16)12-21-18(23)13-20-11-5-8-14-6-2-4-10-17(14)22/h1-4,6-7,9-10,20,22H,5,8,11-13H2,(H,21,23)
• InChIKey: DIFFCNXHAIHWBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.303452
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.21421339
• LogD (pH = 7.4): 1.3739904
• Log P: 2.5221694
• 摩尔折射率: 88.2754 cm^3
• 极化性: 33.884933 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -3.08
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8