N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine-4-carboxamide

• ChemBase编号: 735367
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(n(nc1)C)C)NC(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C21H24N4O3/c1-14-19(12-22-24(14)2)23-21(26)25-8-9-28-20(13-25)17-5-4-16-11-18(27-3)7-6-15(16)10-17/h4-7,10-12,20H,8-9,13H2,1-3H3,(H,23,26)
• InChIKey: SKWHBMDIOJUTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine-4-carboxamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine-4-carboxamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(6-methoxy-2-naphthyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.39738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3496618
• LogD (pH = 7.4): 2.349687
• Log P: 2.3497293
• 摩尔折射率: 119.7149 cm^3
• 极化性: 41.768562 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3