N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(1-phenylethyl)acetamide

• ChemBase编号: 787440
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N(C(=O)CNC)(C(c1ccccc1)C)Cc1ccc(F)cc1
• Canonical SMILES: CNCC(=O)N(C(c1ccccc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O/c1-14(16-6-4-3-5-7-16)21(18(22)12-20-2)13-15-8-10-17(19)11-9-15/h3-11,14,20H,12-13H2,1-2H3
• InChIKey: OYGHACVVNUTSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(1-phenylethyl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(methylamino)-N-(1-phenylethyl)acetamide
• 别名: N-(4-fluorobenzyl)-2-(methylamino)-N-(1-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0415169
• LogD (pH = 7.4): 1.5106422
• Log P: 2.9337375
• 摩尔折射率: 86.254 cm^3
• 极化性: 33.349052 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6