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

• ChemBase编号: 693751
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1[nH]c(cc1CN(C(=O)CCN1OCCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)c1ccccc1)C)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O2/c1-21(18(23)9-11-22-10-5-6-12-24-22)14-16-13-17(20-19-16)15-7-3-2-4-8-15/h2-4,7-8,13H,5-6,9-12,14H2,1H3,(H,19,20)
• InChIKey: RXKQRZUKKYJQER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.514292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2410767
• LogD (pH = 7.4): 1.2417514
• Log P: 1.241793
• 摩尔折射率: 93.6724 cm^3
• 极化性: 37.35 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: 2.48
• LOG S: -3.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6