N-methyl-2-[2-(oxan-2-ylmethyl)phenoxy]acetamide

• ChemBase编号: 336379
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C(=O)(COc1c(CC2OCCCC2)cccc1)NC
• Canonical SMILES: CNC(=O)COc1ccccc1CC1CCCCO1
• InChI: InChI=1S/C15H21NO3/c1-16-15(17)11-19-14-8-3-2-6-12(14)10-13-7-4-5-9-18-13/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,16,17)
• InChIKey: DATSVBCBUHQYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(oxan-2-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-methyl-2-[2-(oxan-2-ylmethyl)phenoxy]acetamide
• 别名: N-methyl-2-[2-(tetrahydro-2H-pyran-2-ylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.2737255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7848624
• LogD (pH = 7.4): 1.7848624
• Log P: 1.7848624
• 摩尔折射率: 73.459 cm^3
• 极化性: 28.673775 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.6
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5