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

• ChemBase编号: 650776
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(cc([nH]1)CN(C(=O)CCN1OCCCC1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)CCN1CCCCO1
• InChI: InChI=1S/C16H28N4O2/c1-16(2,3)14-11-13(17-18-14)12-19(4)15(21)7-9-20-8-5-6-10-22-20/h11H,5-10,12H2,1-4H3,(H,17,18)
• InChIKey: TXEINSPWDOUPIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4426076
• LogD (pH = 7.4): 1.4439847
• Log P: 1.4440024
• 摩尔折射率: 87.3523 cm^3
• 极化性: 33.697342 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.98
• LOG S: -3.14
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6