N-[(2S,4R,6S)-2-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-ethyloxan-4-yl]acetamide

• ChemBase编号: 476054
• 分子式: C18H27NO4S
• 平均质量: 353.47628
• 单一同位素质量: 353.16607935
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC)c(cc(c(c1)OC)SC)OC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cc(OC)c(cc1OC)SC
• InChI: InChI=1S/C18H27NO4S/c1-6-13-7-12(19-11(2)20)8-16(23-13)14-9-17(22-4)18(24-5)10-15(14)21-3/h9-10,12-13,16H,6-8H2,1-5H3,(H,19,20)/t12-,13+,16+/m1/s1
• InChIKey: HKIXTONBTKIWLW-WWGRRREGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-ethyloxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-6-ethyloxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6S*)-2-[2,5-dimethoxy-4-(methylthio)phenyl]-6-ethyltetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.3806505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.190786
• LogD (pH = 7.4): 2.1907861
• Log P: 2.1907861
• 摩尔折射率: 96.749 cm^3
• 极化性: 38.001995 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: 1.34
• LOG S: -2.92
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6