N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-amine

• ChemBase编号: 649567
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H25N3O4/c1-3-16-19(13(2)27-22-16)20(24)23-8-4-5-15(12-23)21-14-6-7-17-18(11-14)26-10-9-25-17/h6-7,11,15,21H,3-5,8-10,12H2,1-2H3
• InChIKey: SIKOLKWXLLZBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7472142
• LogD (pH = 7.4): 1.9177718
• Log P: 1.920447
• 摩尔折射率: 103.1913 cm^3
• 极化性: 38.08653 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: 2.62
• LOG S: -4.57
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3