N-(2-ethoxyphenyl)-N'-methyl-N'-[2-(oxan-4-yl)ethyl]propanediamide

• ChemBase编号: 328382
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N(CCC1CCOCC1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H28N2O4/c1-3-25-17-7-5-4-6-16(17)20-18(22)14-19(23)21(2)11-8-15-9-12-24-13-10-15/h4-7,15H,3,8-14H2,1-2H3,(H,20,22)
• InChIKey: BTHDVEOGMLOUAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7311325
• LogD (pH = 7.4): 1.7311255
• Log P: 1.7311326
• 摩尔折射率: 98.064 cm^3
• 极化性: 37.328247 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.96
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8