N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)propanamide

• ChemBase编号: 850573
• 分子式: C22H26FNO2
• 平均质量: 355.4457432
• 单一同位素质量: 355.1947573
• SMILES: N(C(=O)CC)(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1
• Canonical SMILES: CCC(=O)N(C1CCCC1)Cc1cccc(c1)OCc1ccc(cc1)F
• InChI: InChI=1S/C22H26FNO2/c1-2-22(25)24(20-7-3-4-8-20)15-18-6-5-9-21(14-18)26-16-17-10-12-19(23)13-11-17/h5-6,9-14,20H,2-4,7-8,15-16H2,1H3
• InChIKey: CZESYOUBLLMXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)propanamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)propanamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.906278
• LogD (pH = 7.4): 4.9062786
• Log P: 4.9062786
• 摩尔折射率: 101.2042 cm^3
• 极化性: 39.13322 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.31
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6