3-[2-(aminomethyl)-4-fluorophenyl]-N-ethylbenzamide

• ChemBase编号: 519403
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: c1(c2cc(C(=O)NCC)ccc2)c(cc(cc1)F)CN
• Canonical SMILES: CCNC(=O)c1cccc(c1)c1ccc(cc1CN)F
• InChI: InChI=1S/C16H17FN2O/c1-2-19-16(20)12-5-3-4-11(8-12)15-7-6-14(17)9-13(15)10-18/h3-9H,2,10,18H2,1H3,(H,19,20)
• InChIKey: MVJYYOJTRFDEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(aminomethyl)-4-fluorophenyl]-N-ethylbenzamide
• IUPAC传统名: 3-[2-(aminomethyl)-4-fluorophenyl]-N-ethylbenzamide
• 别名: 2'-(aminomethyl)-N-ethyl-4'-fluorobiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.080494
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.66633713
• LogD (pH = 7.4): 0.2846253
• Log P: 2.320066
• 摩尔折射率: 78.6077 cm^3
• 极化性: 30.804642 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.85
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4