3-{[(4-fluorophenyl)methyl]amino}-N-[2-(2-hydroxyethoxy)ethyl]benzamide

• ChemBase编号: 368498
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: C(=O)(c1cc(NCc2ccc(F)cc2)ccc1)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)c1cccc(c1)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O3/c19-16-6-4-14(5-7-16)13-21-17-3-1-2-15(12-17)18(23)20-8-10-24-11-9-22/h1-7,12,21-22H,8-11,13H2,(H,20,23)
• InChIKey: RYFYRCFXSNFRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]amino}-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]amino}-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• 别名: 3-[(4-fluorobenzyl)amino]-N-[2-(2-hydroxyethoxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.805154
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6485946
• LogD (pH = 7.4): 1.6504146
• Log P: 1.6504378
• 摩尔折射率: 92.3917 cm^3
• 极化性: 34.09496 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.16
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9