N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]oxan-4-yl]acetamide

• ChemBase编号: 598475
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1
• InChI: InChI=1S/C21H31NO4/c1-15(24)22-17-13-20(16-7-3-2-4-8-16)26-21(14-17)18-9-5-6-10-19(18)25-12-11-23/h5-6,9-10,16-17,20-21,23H,2-4,7-8,11-14H2,1H3,(H,22,24)/t17-,20-,21+/m1/s1
• InChIKey: UZOMCHCRPBXOCK-UIFIKXQLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]oxan-4-yl]acetamide
• 别名: N-{(2R*,4R*,6S*)-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.003386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.265091
• LogD (pH = 7.4): 2.2650912
• Log P: 2.2650912
• 摩尔折射率: 100.2916 cm^3
• 极化性: 39.687675 Å^3
• 极化表面积: 67.79 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: 2
• Log P: 1.71
• LOG S: -3.29
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6