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

• ChemBase编号: 820982
• 分子式: C29H27FN2O2
• 平均质量: 454.5352832
• 单一同位素质量: 454.20565633
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C29H27FN2O2/c1-22-5-9-26(10-6-22)29(33)32(20-24-13-16-31-17-14-24)21-25-3-2-4-28(19-25)34-18-15-23-7-11-27(30)12-8-23/h2-14,16-17,19H,15,18,20-21H2,1H3
• InChIKey: GDBLFNXEUGNGTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.904501
• LogD (pH = 7.4): 6.012479
• Log P: 6.0140986
• 摩尔折射率: 133.0865 cm^3
• 极化性: 50.417423 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.1
• LOG S: -7.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9