2-(2H-1,3-benzodioxol-5-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 335959
• 分子式: C30H27FN2O4
• 平均质量: 498.5447832
• 单一同位素质量: 498.19548557
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C30H27FN2O4/c31-26-7-4-22(5-8-26)12-15-35-27-3-1-2-25(16-27)20-33(19-23-10-13-32-14-11-23)30(34)18-24-6-9-28-29(17-24)37-21-36-28/h1-11,13-14,16-17H,12,15,18-21H2
• InChIKey: LCTBYGQCZUTSGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9944754
• LogD (pH = 7.4): 5.1024566
• Log P: 5.104076
• 摩尔折射率: 137.8636 cm^3
• 极化性: 53.175255 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.98
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10