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

• ChemBase编号: 723369
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N(Cc1ccc(F)cc1)(Cc1ccc(NC(=O)C)cc1)CC1OCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C21H25FN2O2/c1-16(25)23-20-10-6-18(7-11-20)14-24(15-21-3-2-12-26-21)13-17-4-8-19(22)9-5-17/h4-11,21H,2-3,12-15H2,1H3,(H,23,25)
• InChIKey: CLARXHXWAWNVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8490655
• LogD (pH = 7.4): 2.6223602
• Log P: 3.438117
• 摩尔折射率: 102.5474 cm^3
• 极化性: 38.825424 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7