3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 605515
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H26N2O4/c1-14-19(15(2)26-21-14)7-8-20(23)22-9-10-25-18(13-22)12-16-5-4-6-17(11-16)24-3/h4-6,11,18H,7-10,12-13H2,1-3H3
• InChIKey: WPHFKXSRHSFEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0881248
• LogD (pH = 7.4): 2.0881782
• Log P: 2.0881789
• 摩尔折射率: 99.3409 cm^3
• 极化性: 37.86874 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.34
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5