N-[(3-ethoxyphenyl)methyl]-2-(3-fluorophenoxy)-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 342594
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)COc1cc(F)ccc1
• Canonical SMILES: OCCN(C(=O)COc1cccc(c1)F)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H22FNO4/c1-2-24-17-7-3-5-15(11-17)13-21(9-10-22)19(23)14-25-18-8-4-6-16(20)12-18/h3-8,11-12,22H,2,9-10,13-14H2,1H3
• InChIKey: XRLVBZCCHAUKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-2-(3-fluorophenoxy)-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-2-(3-fluorophenoxy)-N-(2-hydroxyethyl)acetamide
• 别名: N-(3-ethoxybenzyl)-2-(3-fluorophenoxy)-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.527105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.310177
• LogD (pH = 7.4): 2.310177
• Log P: 2.310177
• 摩尔折射率: 92.5545 cm^3
• 极化性: 35.675884 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.67
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9