2-methyl-2-(methylamino)-N-[2-(4-methylmorpholin-2-yl)ethyl]propanamide

• ChemBase编号: 432438
• 分子式: C12H25N3O2
• 平均质量: 243.3458
• 单一同位素质量: 243.19467706
• SMILES: C(=O)(C(NC)(C)C)NCCC1OCCN(C1)C
• Canonical SMILES: CNC(C(=O)NCCC1OCCN(C1)C)(C)C
• InChI: InChI=1S/C12H25N3O2/c1-12(2,13-3)11(16)14-6-5-10-9-15(4)7-8-17-10/h10,13H,5-9H2,1-4H3,(H,14,16)
• InChIKey: JOZAYPTWWMPDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(methylamino)-N-[2-(4-methylmorpholin-2-yl)ethyl]propanamide
• IUPAC传统名: 2-methyl-2-(methylamino)-N-[2-(4-methylmorpholin-2-yl)ethyl]propanamide
• 别名: N~2~,2-dimethyl-N~1~-[2-(4-methylmorpholin-2-yl)ethyl]alaninamide

理论计算性质

JChem

• Acid pKa: 15.839011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1255236
• LogD (pH = 7.4): -2.1967545
• Log P: -0.3767607
• 摩尔折射率: 68.3333 cm^3
• 极化性: 27.059452 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.44
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5