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

• ChemBase编号: 820499
• 分子式: C30H29FN2O2
• 平均质量: 468.5618632
• 单一同位素质量: 468.2213064
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1ccc(cc1)c1cccc(c1)F)Cc1ccncc1)C
• InChI: InChI=1S/C30H29FN2O2/c1-22(2)21-35-29-12-6-23(7-13-29)19-33(20-24-14-16-32-17-15-24)30(34)26-10-8-25(9-11-26)27-4-3-5-28(31)18-27/h3-18,22H,19-21H2,1-2H3
• InChIKey: OLQZCARGQNYSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(3-fluorophenyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3'-fluoro-N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.269474
• LogD (pH = 7.4): 6.377452
• Log P: 6.379071
• 摩尔折射率: 137.5581 cm^3
• 极化性: 53.79077 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: 5.86
• LOG S: -7.57
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8