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

• ChemBase编号: 655142
• 分子式: C26H34FNO3
• 平均质量: 427.5514632
• 单一同位素质量: 427.25227217
• SMILES: N(C(=O)C(CC)CC)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)CC
• InChI: InChI=1S/C26H34FNO3/c1-3-21(4-2)26(29)28(19-24-12-8-15-30-24)18-20-9-7-11-23(17-20)31-16-14-22-10-5-6-13-25(22)27/h5-7,9-11,13,17,21,24H,3-4,8,12,14-16,18-19H2,1-2H3
• InChIKey: HXAKOTGZBZPVDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.69095
• LogD (pH = 7.4): 5.6909504
• Log P: 5.6909504
• 摩尔折射率: 121.5772 cm^3
• 极化性: 47.121807 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.93
• LOG S: -5.55
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9