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

• ChemBase编号: 825089
• 分子式: C31H29FN2O3
• 平均质量: 496.5719632
• 单一同位素质量: 496.21622102
• SMILES: N(C(=O)c1cc(c2ccc(cc2)F)ccc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C31H29FN2O3/c32-28-12-10-25(11-13-28)26-6-4-7-27(18-26)31(35)34(20-29-8-1-2-15-33-29)19-23-5-3-9-30(17-23)37-22-24-14-16-36-21-24/h1-13,15,17-18,24H,14,16,19-22H2
• InChIKey: FHIQIXCTQBDQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4'-fluoro-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-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): 5.2173553
• LogD (pH = 7.4): 5.2347875
• Log P: 5.235015
• 摩尔折射率: 141.8854 cm^3
• 极化性: 55.573452 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: -7.6
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9