N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 716628
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)C)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: CC(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C20H24N2O3/c1-16(23)22(13-19-6-2-3-9-21-19)12-17-5-4-7-20(11-17)25-15-18-8-10-24-14-18/h2-7,9,11,18H,8,10,12-15H2,1H3
• InChIKey: MCUSZZAIRSPFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5732406
• LogD (pH = 7.4): 1.5906858
• Log P: 1.5909132
• 摩尔折射率: 95.8623 cm^3
• 极化性: 37.438454 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.7
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7