2-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 535273
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: N(Cc1cc(OCC(=O)N)ccc1)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C21H25FN2O3/c22-18-8-6-16(7-9-18)12-24(14-20-5-2-10-26-20)13-17-3-1-4-19(11-17)27-15-21(23)25/h1,3-4,6-9,11,20H,2,5,10,12-15H2,(H2,23,25)
• InChIKey: FISJDAMMJGDFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(3-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.551797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21013927
• LogD (pH = 7.4): 1.9780533
• Log P: 2.713776
• 摩尔折射率: 102.0544 cm^3
• 极化性: 39.52476 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