N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 652776
• 分子式: C24H25FN2O2
• 平均质量: 392.4659032
• 单一同位素质量: 392.19000627
• SMILES: N(C(=O)CC)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: CCC(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN2O2/c1-2-24(28)27(17-20-10-13-26-14-11-20)18-21-4-3-5-23(16-21)29-15-12-19-6-8-22(25)9-7-19/h3-11,13-14,16H,2,12,15,17-18H2,1H3
• InChIKey: LMLXJQGWSZGZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.237438
• LogD (pH = 7.4): 4.345419
• Log P: 4.3470383
• 摩尔折射率: 112.0017 cm^3
• 极化性: 42.95642 Å^3
• 极化表面积: 42.43 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: 3.72
• LOG S: -5.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8