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

• ChemBase编号: 476841
• 分子式: C31H29FN2O4
• 平均质量: 512.5713632
• 单一同位素质量: 512.21113564
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)c1ccc(cc1)c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C31H29FN2O4/c1-36-30-16-22(7-12-29(30)38-28-13-15-37-21-28)19-34(20-23-4-3-14-33-18-23)31(35)25-10-8-24(9-11-25)26-5-2-6-27(32)17-26/h2-12,14,16-18,28H,13,15,19-21H2,1H3
• InChIKey: TVTYCBAXMLSKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenyl)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(3-fluorophenyl)-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3'-fluoro-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)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): 4.8060718
• LogD (pH = 7.4): 4.877314
• Log P: 4.878323
• 摩尔折射率: 143.8872 cm^3
• 极化性: 56.24384 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -6.09
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8