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

• ChemBase编号: 736148
• 分子式: C30H26F4N2O2
• 平均质量: 522.5332528
• 单一同位素质量: 522.19304096
• SMILES: C(c1cc(CC(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)ccc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cc1cccc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C30H26F4N2O2/c31-27-9-7-22(8-10-27)13-16-38-28-6-2-4-25(18-28)21-36(20-23-11-14-35-15-12-23)29(37)19-24-3-1-5-26(17-24)30(32,33)34/h1-12,14-15,17-18H,13,16,19-21H2
• InChIKey: DUWQWALQLUEISA-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)-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2490907
• LogD (pH = 7.4): 6.3570714
• Log P: 6.3586907
• 摩尔折射率: 138.0704 cm^3
• 极化性: 51.684883 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.64
• LOG S: -8.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 10