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

• ChemBase编号: 826589
• 分子式: C31H29FN2O3
• 平均质量: 496.5719632
• 单一同位素质量: 496.21622102
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)(Cc1cnccc1)Cc1ccc(OCC2COCC2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCOC1
• InChI: InChI=1S/C31H29FN2O3/c32-29-5-1-4-28(17-29)26-8-10-27(11-9-26)31(35)34(20-24-3-2-15-33-18-24)19-23-6-12-30(13-7-23)37-22-25-14-16-36-21-25/h1-13,15,17-18,25H,14,16,19-22H2
• InChIKey: QWINQHCYIVPVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenyl)-N-{[4-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(3-fluorophenyl)-N-{[4-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3'-fluoro-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-3-furanylmethoxy)benzyl]-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0812917
• LogD (pH = 7.4): 5.1525335
• Log P: 5.153543
• 摩尔折射率: 142.4076 cm^3
• 极化性: 55.575146 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -6.61
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9