1-(2-benzylmorpholin-4-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 459259
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(OCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-14-18(15(2)24-20-14)8-9-19(22)21-10-11-23-17(13-21)12-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3
• InChIKey: RXMTUHJIGPEOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-benzylmorpholin-4-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-(2-benzylmorpholin-4-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 2-benzyl-4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2457962
• LogD (pH = 7.4): 2.2458494
• Log P: 2.24585
• 摩尔折射率: 92.8777 cm^3
• 极化性: 35.337967 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.6
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5