1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 496629
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(CC(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O4/c1-13-17(14(2)27-22-13)11-20(24)23-7-3-4-16(12-23)21-15-5-6-18-19(10-15)26-9-8-25-18/h5-6,10,16,21H,3-4,7-9,11-12H2,1-2H3
• InChIKey: RXMHEMSLGDFXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0221817
• LogD (pH = 7.4): 1.197314
• Log P: 1.2000766
• 摩尔折射率: 102.6158 cm^3
• 极化性: 38.28801 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 3.07
• LOG S: -4.27
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4