N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 469394
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: c1(n(ncc1)C)C(NC(=O)CCN1OCCCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C14H24N4O3/c1-17-13(5-7-15-17)12(11-20-2)16-14(19)6-9-18-8-3-4-10-21-18/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,16,19)
• InChIKey: NKDRJKIMWWIFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.862385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57486
• LogD (pH = 7.4): -0.57412344
• Log P: -0.57411265
• 摩尔折射率: 90.0914 cm^3
• 极化性: 30.74114 Å^3
• 极化表面积: 68.62 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: 0.17
• LOG S: -2.81
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7