N-(2-ethoxyphenyl)-N'-ethyl-N'-(oxan-4-ylmethyl)propanediamide

• ChemBase编号: 355529
• 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(CC1CCOCC1)CC
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(CC1CCOCC1)CC
• InChI: InChI=1S/C19H28N2O4/c1-3-21(14-15-9-11-24-12-10-15)19(23)13-18(22)20-16-7-5-6-8-17(16)25-4-2/h5-8,15H,3-4,9-14H2,1-2H3,(H,20,22)
• InChIKey: JMBYREZIJRIKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.159813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7213255
• LogD (pH = 7.4): 1.7213185
• Log P: 1.7213256
• 摩尔折射率: 98.1346 cm^3
• 极化性: 37.328243 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