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

• ChemBase编号: 610945
• 分子式: C25H27FN2O2
• 平均质量: 406.4924832
• 单一同位素质量: 406.20565633
• SMILES: N(C(=O)C(C)C)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C25H27FN2O2/c1-19(2)25(29)28(17-21-10-13-27-14-11-21)18-22-4-3-5-24(16-22)30-15-12-20-6-8-23(26)9-7-20/h3-11,13-14,16,19H,12,15,17-18H2,1-2H3
• InChIKey: MRPNYSNTYFRKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-methyl-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-methyl-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2-methyl-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): 4.780424
• LogD (pH = 7.4): 4.8884053
• Log P: 4.8900247
• 摩尔折射率: 116.5762 cm^3
• 极化性: 44.798233 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: 4.03
• LOG S: -5.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8