2-(6-methoxynaphthalen-2-yl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 705335
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)[nH]nc(c1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-9-18(22-21-13)20(24)23-7-8-26-19(12-23)16-4-3-15-11-17(25-2)6-5-14(15)10-16/h3-6,9-11,19H,7-8,12H2,1-2H3,(H,21,22)
• InChIKey: IHVVVOWLBOZZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(5-methyl-2H-pyrazole-3-carbonyl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.842948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.024156
• LogD (pH = 7.4): 2.0228117
• Log P: 2.0243387
• 摩尔折射率: 99.3569 cm^3
• 极化性: 38.671043 Å^3
• 极化表面积: 67.45 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: 1.45
• LOG S: -3.0
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3