2-[methyl(pyridin-3-ylmethyl)amino]-1-(1,2-oxazinan-2-yl)ethan-1-one

• ChemBase编号: 413446
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(N1OCCCC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N1CCCCO1)Cc1cccnc1
• InChI: InChI=1S/C13H19N3O2/c1-15(10-12-5-4-6-14-9-12)11-13(17)16-7-2-3-8-18-16/h4-6,9H,2-3,7-8,10-11H2,1H3
• InChIKey: ZTFRGINBQMAQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-(1,2-oxazinan-2-yl)ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-(1,2-oxazinan-2-yl)ethanone
• 别名: N-methyl-2-(1,2-oxazinan-2-yl)-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 18.978685
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66389704
• LogD (pH = 7.4): 0.32129273
• Log P: 0.37226337
• 摩尔折射率: 69.0352 cm^3
• 极化性: 26.861446 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: 0.17
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4