N-methyl-3-(2-methylphenyl)-N-(oxan-4-yl)-3-phenylpropanamide

• ChemBase编号: 781175
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(C1CCOCC1)C
• Canonical SMILES: O=C(N(C1CCOCC1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-17-8-6-7-11-20(17)21(18-9-4-3-5-10-18)16-22(24)23(2)19-12-14-25-15-13-19/h3-11,19,21H,12-16H2,1-2H3
• InChIKey: HHBLAYJVJAOMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylphenyl)-N-(oxan-4-yl)-3-phenylpropanamide
• IUPAC传统名: N-methyl-3-(2-methylphenyl)-N-(oxan-4-yl)-3-phenylpropanamide
• 别名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5914025
• LogD (pH = 7.4): 3.5914028
• Log P: 3.5914028
• 摩尔折射率: 101.7425 cm^3
• 极化性: 39.45006 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.42
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5