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

• ChemBase编号: 556530
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C20H31NO4/c1-12(2)9-16-10-15(21-14(4)22)11-19(25-16)17-7-8-18(23-5)13(3)20(17)24-6/h7-8,12,15-16,19H,9-11H2,1-6H3,(H,21,22)/t15-,16+,19+/m1/s1
• InChIKey: HRKWOLGCBYAUKC-GJYPPUQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.657748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.807578
• LogD (pH = 7.4): 2.807578
• Log P: 2.807578
• 摩尔折射率: 98.1809 cm^3
• 极化性: 38.554832 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6