2-[2-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 727314
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(CN(Cc2ccc(F)cc2)CC2OCCC2)c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C21H25FN2O3/c22-18-9-7-16(8-10-18)12-24(14-19-5-3-11-26-19)13-17-4-1-2-6-20(17)27-15-21(23)25/h1-2,4,6-10,19H,3,5,11-15H2,(H2,23,25)
• InChIKey: ZSHBUWLBZUFJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(2-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.389494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6444282
• LogD (pH = 7.4): 2.3124928
• Log P: 2.713776
• 摩尔折射率: 102.0544 cm^3
• 极化性: 39.524967 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 2.94
• LOG S: -4.42
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9