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

• ChemBase编号: 711501
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)CCN1CCCCO1
• InChI: InChI=1S/C16H28N4O2/c1-14-13-15(2)20(17-14)10-6-8-18(3)16(21)7-11-19-9-4-5-12-22-19/h13H,4-12H2,1-3H3
• InChIKey: GDWKDIGYWDZZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-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): 0.18108022
• LogD (pH = 7.4): 0.18486133
• Log P: 0.18490969
• 摩尔折射率: 98.4799 cm^3
• 极化性: 33.62305 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.09
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7