2-methyl-2-[4-(oxan-2-ylmethyl)phenyl]propanamide

• ChemBase编号: 760368
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: C(C(=O)N)(c1ccc(CC2OCCCC2)cc1)(C)C
• Canonical SMILES: NC(=O)C(c1ccc(cc1)CC1CCCCO1)(C)C
• InChI: InChI=1S/C16H23NO2/c1-16(2,15(17)18)13-8-6-12(7-9-13)11-14-5-3-4-10-19-14/h6-9,14H,3-5,10-11H2,1-2H3,(H2,17,18)
• InChIKey: RIIYUOIPODJIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(oxan-2-ylmethyl)phenyl]propanamide
• IUPAC传统名: 2-methyl-2-[4-(oxan-2-ylmethyl)phenyl]propanamide
• 别名: 2-methyl-2-[4-(tetrahydro-2H-pyran-2-ylmethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.156866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9776232
• LogD (pH = 7.4): 2.9776232
• Log P: 2.9776232
• 摩尔折射率: 76.3976 cm^3
• 极化性: 29.832695 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.69
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4