3-(2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 479616
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H20N4O5/c22-16(10-21-11-17(23)26-19-21)20-5-1-2-13(9-20)18-12-3-4-14-15(8-12)25-7-6-24-14/h3-4,8,11,13,18H,1-2,5-7,9-10H2
• InChIKey: LRMVHVBSVYOLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.785098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4548347
• LogD (pH = 7.4): -3.6121712
• Log P: -1.9975717
• 摩尔折射率: 123.748 cm^3
• 极化性: 34.588783 Å^3
• 极化表面积: 103.77 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: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.81
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 5