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

• ChemBase编号: 433700
• 分子式: C25H26FNO4
• 平均质量: 423.4766432
• 单一同位素质量: 423.18458654
• SMILES: N(C(=O)c1occc1)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccco1)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C25H26FNO4/c26-23-10-2-1-7-20(23)12-15-30-21-8-3-6-19(16-21)17-27(18-22-9-4-13-29-22)25(28)24-11-5-14-31-24/h1-3,5-8,10-11,14,16,22H,4,9,12-13,15,17-18H2
• InChIKey: LSZBNBMDJOZVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.472712
• LogD (pH = 7.4): 4.472712
• Log P: 4.472712
• 摩尔折射率: 116.2352 cm^3
• 极化性: 44.185505 Å^3
• 极化表面积: 51.91 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: 4.86
• LOG S: -5.79
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 9