N-[(2S,4R,6R)-2-(3-chloro-4-hydroxyphenyl)-6-cyclohexyloxan-4-yl]acetamide

• ChemBase编号: 576235
• 分子式: C19H26ClNO3
• 平均质量: 351.86764
• 单一同位素质量: 351.16012138
• SMILES: O1[C@H](c2cc(c(cc2)O)Cl)C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc(c(c1)Cl)O)C1CCCCC1
• InChI: InChI=1S/C19H26ClNO3/c1-12(22)21-15-10-18(13-5-3-2-4-6-13)24-19(11-15)14-7-8-17(23)16(20)9-14/h7-9,13,15,18-19,23H,2-6,10-11H2,1H3,(H,21,22)/t15-,18-,19+/m1/s1
• InChIKey: KTMXCNBCPCJDME-LZQZEXGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(3-chloro-4-hydroxyphenyl)-6-cyclohexyloxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6R)-2-(3-chloro-4-hydroxyphenyl)-6-cyclohexyloxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6R*)-2-(3-chloro-4-hydroxyphenyl)-6-cyclohexyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.9112177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4116738
• LogD (pH = 7.4): 3.2976058
• Log P: 3.4133437
• 摩尔折射率: 94.3218 cm^3
• 极化性: 37.208904 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3