3-(hydroxymethyl)-N-[3-(2-methoxyacetamido)-2-methylphenyl]morpholine-4-carboxamide

• ChemBase编号: 431539
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: C(=O)(N1C(COCC1)CO)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CCOCC1CO
• InChI: InChI=1S/C16H23N3O5/c1-11-13(17-15(21)10-23-2)4-3-5-14(11)18-16(22)19-6-7-24-9-12(19)8-20/h3-5,12,20H,6-10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: GCPSJSSXEWLMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-[3-(2-methoxyacetamido)-2-methylphenyl]morpholine-4-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-[3-(2-methoxyacetamido)-2-methylphenyl]morpholine-4-carboxamide
• 别名: 3-(hydroxymethyl)-N-{3-[(methoxyacetyl)amino]-2-methylphenyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.757745
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.052937575
• LogD (pH = 7.4): 0.05293579
• Log P: 0.0529376
• 摩尔折射率: 90.7857 cm^3
• 极化性: 33.562313 Å^3
• 极化表面积: 100.13 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: 3
• Log P: -0.66
• LOG S: -2.41
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 5