N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 462713
• 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)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O4/c1-13(2)16-11-19(27-22-16)20(24)23-7-3-4-15(12-23)21-14-5-6-17-18(10-14)26-9-8-25-17/h5-6,10-11,13,15,21H,3-4,7-9,12H2,1-2H3
• InChIKey: PPBAJCWDWKKZDJ-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-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-isopropyl-5-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): 2.0106614
• LogD (pH = 7.4): 2.1811981
• Log P: 2.1838732
• 摩尔折射率: 102.4936 cm^3
• 极化性: 38.16426 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: 2.75
• LOG S: -5.08
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3