methyl 2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 595981
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(nc(oc1)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1occ(n1)C(=O)OC
• InChI: InChI=1S/C21H22N2O5/c1-25-17-6-5-14-9-16(4-3-15(14)10-17)19-11-23(7-8-27-19)12-20-22-18(13-28-20)21(24)26-2/h3-6,9-10,13,19H,7-8,11-12H2,1-2H3
• InChIKey: FUCMXVFDDVVFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4843423
• LogD (pH = 7.4): 2.7127237
• Log P: 2.516573
• 摩尔折射率: 102.5611 cm^3
• 极化性: 41.039803 Å^3
• 极化表面积: 74.03 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: 7
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.45
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6