N-(2-methylphenyl)-3-[2-(2,3,6-trimethylphenoxy)acetamido]propanamide

• ChemBase编号: 491595
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H26N2O3/c1-14-9-10-16(3)21(17(14)4)26-13-20(25)22-12-11-19(24)23-18-8-6-5-7-15(18)2/h5-10H,11-13H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: ASEGJVIZEWMIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-[2-(2,3,6-trimethylphenoxy)acetamido]propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-[2-(2,3,6-trimethylphenoxy)acetamido]propanamide
• 别名: N-(2-methylphenyl)-3-{[(2,3,6-trimethylphenoxy)acetyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.261362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9132748
• LogD (pH = 7.4): 3.9132748
• Log P: 3.9132748
• 摩尔折射率: 104.5508 cm^3
• 极化性: 39.270786 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.93
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7