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

• ChemBase编号: 603769
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(CCN1CCCCO1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H24N4O2/c1-11-13(12(2)17-16-11)5-7-15-14(19)6-9-18-8-3-4-10-20-18/h3-10H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: MCTXOUOVRNQNQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.015163215
• LogD (pH = 7.4): -0.011041474
• Log P: -0.010988737
• 摩尔折射率: 78.7804 cm^3
• 极化性: 29.94706 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: 0.58
• LOG S: -1.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6