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

• ChemBase编号: 616780
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C[C@@H](O[C@@H](C1)C)C)Cc1ccc(C(=O)Nc2c(nccc2)OC)cc1
• Canonical SMILES: COc1ncccc1NC(=O)c1ccc(cc1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-11-23(12-15(2)26-14)13-16-6-8-17(9-7-16)19(24)22-18-5-4-10-21-20(18)25-3/h4-10,14-15H,11-13H2,1-3H3,(H,22,24)/t14-,15+
• InChIKey: QPHRNOWFTMHLHE-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.166097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0521512
• LogD (pH = 7.4): 2.5912426
• Log P: 2.8402908
• 摩尔折射率: 102.6661 cm^3
• 极化性: 38.93719 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.37
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5