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

• ChemBase编号: 645202
• 分子式: C31H29FN2O3
• 平均质量: 496.5719632
• 单一同位素质量: 496.21622102
• SMILES: N(C(=O)c1cc(c2cc(F)ccc2)ccc1)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C31H29FN2O3/c32-28-9-2-7-26(18-28)25-6-1-8-27(17-25)31(35)34(21-24-5-3-15-33-19-24)20-23-11-13-29(14-12-23)37-22-30-10-4-16-36-30/h1-3,5-9,11-15,17-19,30H,4,10,16,20-22H2
• InChIKey: MLPHKBUNJIMHBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.481106
• LogD (pH = 7.4): 5.5523477
• Log P: 5.553357
• 摩尔折射率: 142.0686 cm^3
• 极化性: 55.574944 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: 4.77
• LOG S: -6.87
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9