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

• ChemBase编号: 437834
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CCN1OCCCC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C14H24N4O2/c1-11(9-13-10-12(2)16-17-13)15-14(19)5-7-18-6-3-4-8-20-18/h10-11H,3-9H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: ABWBEXPLJPXVNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.819259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10460718
• LogD (pH = 7.4): -0.10269974
• Log P: -0.10267538
• 摩尔折射率: 78.0374 cm^3
• 极化性: 30.024574 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.72
• LOG S: -1.86
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6