N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 365131
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)CCN1OCCCC1)C)C
• Canonical SMILES: CN(C(=O)CCN1CCCCO1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H28N4O2/c1-13-15(14(2)18-17-13)7-6-9-19(3)16(21)8-11-20-10-4-5-12-22-20/h4-12H2,1-3H3,(H,17,18)
• InChIKey: CIFRMQNICQOCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6530408
• LogD (pH = 7.4): 0.6572027
• Log P: 0.657256
• 摩尔折射率: 88.2781 cm^3
• 极化性: 33.621864 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.34
• LOG S: -2.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7