4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-[3-(hydroxymethyl)-2-methylphenyl]benzamide

• ChemBase编号: 380583
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C[C@@H](O[C@@H](C1)C)C)Cc1ccc(C(=O)Nc2c(c(CO)ccc2)C)cc1
• Canonical SMILES: OCc1cccc(c1C)NC(=O)c1ccc(cc1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H28N2O3/c1-15-11-24(12-16(2)27-15)13-18-7-9-19(10-8-18)22(26)23-21-6-4-5-20(14-25)17(21)3/h4-10,15-16,25H,11-14H2,1-3H3,(H,23,26)/t15-,16+
• InChIKey: CIEYMZIEWLRPND-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-[3-(hydroxymethyl)-2-methylphenyl]benzamide
• IUPAC传统名: 4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-[3-(hydroxymethyl)-2-methylphenyl]benzamide
• 别名: 4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-N-[3-(hydroxymethyl)-2-methylphenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.015477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.578689
• LogD (pH = 7.4): 3.1178818
• Log P: 3.3672485
• 摩尔折射率: 109.9034 cm^3
• 极化性: 41.533573 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.76
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5