2-(6-methoxynaphthalen-2-yl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]morpholine

• ChemBase编号: 640470
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H24N2O4/c1-14(2)20-12-19(23-28-20)22(25)24-8-9-27-21(13-24)17-5-4-16-11-18(26-3)7-6-15(16)10-17/h4-7,10-12,14,21H,8-9,13H2,1-3H3
• InChIKey: YLVFWOVTIXYDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]morpholine
• IUPAC传统名: 4-(5-isopropyl-1,2-oxazole-3-carbonyl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(5-isopropylisoxazol-3-yl)carbonyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5062358
• LogD (pH = 7.4): 3.5062358
• Log P: 3.5062358
• 摩尔折射率: 106.4158 cm^3
• 极化性: 41.5322 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4