4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 788359
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(onc(c1)CC)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CCc1noc(c1)CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H24N2O3/c1-3-18-12-20(26-22-18)13-23-8-9-25-21(14-23)17-5-4-16-11-19(24-2)7-6-15(16)10-17/h4-7,10-12,21H,3,8-9,13-14H2,1-2H3
• InChIKey: YDUQBOMMXDGXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(3-ethylisoxazol-5-yl)methyl]-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): 2.3629897
• LogD (pH = 7.4): 3.3739154
• Log P: 3.4286404
• 摩尔折射率: 101.4093 cm^3
• 极化性: 40.222954 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.47
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5