N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 449952
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)CCN1OCCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)CCN1CCCCO1
• InChI: InChI=1S/C15H23N3O2/c1-13-11-16-7-5-14(13)12-17(2)15(19)6-9-18-8-3-4-10-20-18/h5,7,11H,3-4,6,8-10,12H2,1-2H3
• InChIKey: UWKRAOWDPQKREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30828178
• LogD (pH = 7.4): 0.57929325
• Log P: 0.5846596
• 摩尔折射率: 78.3778 cm^3
• 极化性: 30.463924 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 0.03
• LOG S: -1.26
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5