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

• ChemBase编号: 818803
• 分子式: C24H25FN2O3
• 平均质量: 408.4653032
• 单一同位素质量: 408.18492089
• SMILES: N(C(=O)COC)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN2O3/c1-29-18-24(28)27(16-20-9-12-26-13-10-20)17-21-3-2-4-23(15-21)30-14-11-19-5-7-22(25)8-6-19/h2-10,12-13,15H,11,14,16-18H2,1H3
• InChIKey: KGXIUOKYRCEKAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.74895
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.362781
• LogD (pH = 7.4): 3.4707615
• Log P: 3.472381
• 摩尔折射率: 113.8282 cm^3
• 极化性: 43.65435 Å^3
• 极化表面积: 51.66 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: 3.32
• LOG S: -3.98
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9