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

• ChemBase编号: 369027
• 分子式: C20H31NO5
• 平均质量: 365.46384
• 单一同位素质量: 365.2202231
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C20H31NO5/c1-12(2)9-15-10-14(21-13(3)22)11-18(26-15)16-7-8-17(23-4)20(25-6)19(16)24-5/h7-8,12,14-15,18H,9-11H2,1-6H3,(H,21,22)/t14-,15+,18+/m1/s1
• InChIKey: XNCXTKPMRNBFAJ-VKJFTORMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.438483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1364853
• LogD (pH = 7.4): 2.1364853
• Log P: 2.1364853
• 摩尔折射率: 99.6029 cm^3
• 极化性: 39.32208 Å^3
• 极化表面积: 66.02 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.05
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7