2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

• ChemBase编号: 581306
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(=O)N(CCNC(=O)C(c2ccc(cc2)C)N(C)C)CCCO1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCN1CCCOC1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-13-5-7-14(8-6-13)15(19(2)3)16(21)18-9-11-20-10-4-12-23-17(20)22/h5-8,15H,4,9-12H2,1-3H3,(H,18,21)
• InChIKey: ZOVWSQIQNJRFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.441177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58774614
• LogD (pH = 7.4): 0.99682367
• Log P: 1.2880018
• 摩尔折射率: 89.001 cm^3
• 极化性: 34.418552 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6