N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 863159
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: [C@H]1(c2c(c(c(cc2)OC)C)C)O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: COc1ccc(c(c1C)C)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C20H31NO3/c1-12(2)9-17-10-16(21-15(5)22)11-20(24-17)18-7-8-19(23-6)14(4)13(18)3/h7-8,12,16-17,20H,9-11H2,1-6H3,(H,21,22)/t16-,17+,20+/m1/s1
• InChIKey: PRDYDOZZZNUVQR-UWVAXJGDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-isobutyl-6-(4-methoxy-2,3-dimethylphenyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.906389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4786706
• LogD (pH = 7.4): 3.4786706
• Log P: 3.4786706
• 摩尔折射率: 96.7589 cm^3
• 极化性: 37.797672 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.11
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5