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

• ChemBase编号: 845530
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-14-9-10-15(2)20(16(14)3)25-13-19(24)21-12-11-18(23)22-17-7-5-4-6-8-17/h9-10,17H,4-8,11-13H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: BYCQHZIQSDIAMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1815555
• LogD (pH = 7.4): 3.1815555
• Log P: 3.1815555
• 摩尔折射率: 98.9654 cm^3
• 极化性: 38.245865 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: 3.94
• LOG S: -5.09
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7