methyl 2-(3-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]acetate

• ChemBase编号: 751903
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(C(=O)OC)(NC(=O)CCN1OCCCC1)c1cc(ccc1)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C17H24N2O4/c1-13-6-5-7-14(12-13)16(17(21)22-2)18-15(20)8-10-19-9-3-4-11-23-19/h5-7,12,16H,3-4,8-11H2,1-2H3,(H,18,20)
• InChIKey: DYWBGGWPIGYOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]acetate
• IUPAC传统名: methyl 2-(3-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]acetate
• 别名: methyl (3-methylphenyl){[3-(1,2-oxazinan-2-yl)propanoyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 12.213104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4138134
• LogD (pH = 7.4): 1.4144752
• Log P: 1.4144896
• 摩尔折射率: 86.237 cm^3
• 极化性: 33.9832 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7