5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 685919
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c2cc(no2)C(=O)NCCC2OCCN(C2)C)c(n(nc1)C)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C16H23N5O3/c1-11-13(9-18-21(11)3)15-8-14(19-24-15)16(22)17-5-4-12-10-20(2)6-7-23-12/h8-9,12H,4-7,10H2,1-3H3,(H,17,22)
• InChIKey: OFYVRTVPOJVRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7018385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7815135
• LogD (pH = 7.4): -0.29674673
• Log P: -0.087523356
• 摩尔折射率: 101.7991 cm^3
• 极化性: 34.85685 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.18
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5