N-(2,3-dimethylphenyl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanediamide

• ChemBase编号: 819345
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CC(=O)Nc1cccc(c1C)C)O
• InChI: InChI=1S/C21H26N2O5/c1-14-6-4-9-19(15(14)2)23-21(26)11-20(25)22-12-16(24)13-28-18-8-5-7-17(10-18)27-3/h4-10,16,24H,11-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WUYUHQJSOJOUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.128861
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4028041
• LogD (pH = 7.4): 2.4028034
• Log P: 2.4028044
• 摩尔折射率: 107.0443 cm^3
• 极化性: 40.739723 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.73
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9