N-[(2R,4R,6S)-2-tert-butyl-6-(2-hydroxyphenyl)oxan-4-yl]benzamide

• ChemBase编号: 744572
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: [C@@H]1(O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)C(C)(C)C)c1c(O)cccc1
• Canonical SMILES: O=C(c1ccccc1)N[C@H]1C[C@H](O[C@H](C1)C(C)(C)C)c1ccccc1O
• InChI: InChI=1S/C22H27NO3/c1-22(2,3)20-14-16(23-21(25)15-9-5-4-6-10-15)13-19(26-20)17-11-7-8-12-18(17)24/h4-12,16,19-20,24H,13-14H2,1-3H3,(H,23,25)/t16-,19-,20+/m0/s1
• InChIKey: PATZPRRSXFOKEO-FFZOFVMBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-tert-butyl-6-(2-hydroxyphenyl)oxan-4-yl]benzamide
• IUPAC传统名: N-[(2R,4R,6S)-2-tert-butyl-6-(2-hydroxyphenyl)oxan-4-yl]benzamide
• 别名: N-[(2R*,4R*,6S*)-2-tert-butyl-6-(2-hydroxyphenyl)tetrahydro-2H-pyran-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.087258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1713824
• LogD (pH = 7.4): 4.162717
• Log P: 4.171494
• 摩尔折射率: 102.5848 cm^3
• 极化性: 39.891876 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.91
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4