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

• ChemBase编号: 859950
• 分子式: C26H23FN2O3
• 平均质量: 430.4708232
• 单一同位素质量: 430.16927083
• SMILES: N(C(=O)c1occc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C26H23FN2O3/c27-23-8-6-20(7-9-23)12-16-31-24-4-1-3-22(17-24)19-29(18-21-10-13-28-14-11-21)26(30)25-5-2-15-32-25/h1-11,13-15,17H,12,16,18-19H2
• InChIKey: FMFHFEXKOPTIEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.451327
• LogD (pH = 7.4): 4.559304
• Log P: 4.5609236
• 摩尔折射率: 120.4362 cm^3
• 极化性: 45.528988 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.69
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 9