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

• ChemBase编号: 402650
• 分子式: C32H31FN2O4
• 平均质量: 526.5979432
• 单一同位素质量: 526.2267857
• SMILES: N(C(=O)c1cc(c2ccc(cc2)F)ccc1)(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)c1cccc(c1)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C32H31FN2O4/c1-37-30-12-7-23(16-31(30)39-22-25-13-15-38-21-25)19-35(20-24-4-3-14-34-18-24)32(36)28-6-2-5-27(17-28)26-8-10-29(33)11-9-26/h2-12,14,16-18,25H,13,15,19-22H2,1H3
• InChIKey: MBAGZNKNUPENFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-(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)-3-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: 58.084076 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