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

• ChemBase编号: 836294
• 分子式: C23H28FNO3
• 平均质量: 385.4717232
• 单一同位素质量: 385.20532198
• SMILES: N(C(=O)CC)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: CCC(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C23H28FNO3/c1-2-23(26)25(17-21-10-6-13-27-21)16-18-7-5-9-20(15-18)28-14-12-19-8-3-4-11-22(19)24/h3-5,7-9,11,15,21H,2,6,10,12-14,16-17H2,1H3
• InChIKey: BDGIVWFWOCJZCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2588267
• LogD (pH = 7.4): 4.2588267
• Log P: 4.2588267
• 摩尔折射率: 107.8007 cm^3
• 极化性: 41.60149 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 4.56
• LOG S: -4.76
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8