N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pent-4-enamide

• ChemBase编号: 615437
• 分子式: C25H30FNO3
• 平均质量: 411.5090032
• 单一同位素质量: 411.22097205
• SMILES: N(C(=O)CCC=C)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C25H30FNO3/c1-2-3-13-25(28)27(19-23-11-7-15-29-23)18-20-8-6-10-22(17-20)30-16-14-21-9-4-5-12-24(21)26/h2,4-6,8-10,12,17,23H,1,3,7,11,13-16,18-19H2
• InChIKey: AFLFLEYFNKGHBZ-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)pent-4-enamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pent-4-enamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.843976
• LogD (pH = 7.4): 4.843976
• Log P: 4.843976
• 摩尔折射率: 117.0468 cm^3
• 极化性: 45.038948 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.14
• LOG S: -5.86
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 11