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

• ChemBase编号: 439370
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(Cc2cc(C(=O)Nc3ccc(cc3)OC)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cccc(c1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-12-23(13-16(2)26-15)14-17-5-4-6-18(11-17)21(24)22-19-7-9-20(25-3)10-8-19/h4-11,15-16H,12-14H2,1-3H3,(H,22,24)/t15-,16+
• InChIKey: GLDUUGGBTUJCKT-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.246842
• LogD (pH = 7.4): 3.3858893
• Log P: 3.4635057
• 摩尔折射率: 104.5095 cm^3
• 极化性: 39.829956 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.00426
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.51
• LOG S: -4.78
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4