N'-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N'-methyl-N-(2-methylphenyl)propanediamide

• ChemBase编号: 567187
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C18H26N2O4/c1-14-5-3-4-6-15(14)19-16(22)11-17(23)20(2)12-18(13-21)7-9-24-10-8-18/h3-6,21H,7-13H2,1-2H3,(H,19,22)
• InChIKey: XRAAGGOEJVBYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N'-methyl-N-(2-methylphenyl)propanediamide
• IUPAC传统名: N'-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N'-methyl-N-(2-methylphenyl)propanediamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.142409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7760321
• LogD (pH = 7.4): 0.7760313
• Log P: 0.7760321
• 摩尔折射率: 93.3882 cm^3
• 极化性: 35.360653 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.15
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6