N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 657619
• 分子式: C28H27FN2O4
• 平均质量: 474.5233832
• 单一同位素质量: 474.19548557
• SMILES: c1(C(=O)N(Cc2cc(OCCc3ccc(F)cc3)ccc2)Cc2ccncc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C28H27FN2O4/c1-33-20-26-9-10-27(35-26)28(32)31(18-22-11-14-30-15-12-22)19-23-3-2-4-25(17-23)34-16-13-21-5-7-24(29)8-6-21/h2-12,14-15,17H,13,16,18-20H2,1H3
• InChIKey: WCHSWUOIQFQNSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-5-(methoxymethyl)-N-(4-pyridinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2471046
• LogD (pH = 7.4): 4.355082
• Log P: 4.3567014
• 摩尔折射率: 131.8808 cm^3
• 极化性: 49.907463 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -6.62
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 10