4-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 538817
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(C(=O)N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H22N2O4/c1-3-18-20(22-13-27-18)21(24)23-8-9-26-19(12-23)16-5-4-15-11-17(25-2)7-6-14(15)10-16/h4-7,10-11,13,19H,3,8-9,12H2,1-2H3
• InChIKey: VXMZJAVWYGBAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(5-ethyl-1,3-oxazol-4-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): 2.7186089
• LogD (pH = 7.4): 2.7186089
• Log P: 2.7186089
• 摩尔折射率: 101.2116 cm^3
• 极化性: 39.688625 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: 1.99
• LOG S: -3.57
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4