N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methoxy-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 515830
• 分子式: C23H28FNO4
• 平均质量: 401.4711232
• 单一同位素质量: 401.2002366
• SMILES: N(C(=O)COC)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: COCC(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C23H28FNO4/c1-27-17-23(26)25(16-21-9-5-12-28-21)15-18-6-4-8-20(14-18)29-13-11-19-7-2-3-10-22(19)24/h2-4,6-8,10,14,21H,5,9,11-13,15-17H2,1H3
• InChIKey: OPESEUBLXDSNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-2-methoxy-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.76888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3841693
• LogD (pH = 7.4): 3.3841693
• Log P: 3.3841693
• 摩尔折射率: 109.6272 cm^3
• 极化性: 42.30955 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.69
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9