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

• ChemBase编号: 335198
• 分子式: C32H31FN2O4
• 平均质量: 526.5979432
• 单一同位素质量: 526.2267857
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)F)cc1)(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)c1ccc(cc1)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C32H31FN2O4/c1-37-30-13-4-23(17-31(30)39-22-25-14-16-38-21-25)19-35(20-24-3-2-15-34-18-24)32(36)28-7-5-26(6-8-28)27-9-11-29(33)12-10-27/h2-13,15,17-18,25H,14,16,19-22H2,1H3
• InChIKey: LKSJJKTZSIEUAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.92362
• LogD (pH = 7.4): 4.9948626
• Log P: 4.9958715
• 摩尔折射率: 148.8708 cm^3
• 极化性: 58.084156 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: 3.97
• LOG S: -6.4
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9