N-{1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase编号: 432309
• 分子式: C17H19N3O6S
• 平均质量: 393.41426
• 单一同位素质量: 393.09945634
• SMILES: c12c(noc2CCN(C(=O)C(NS(=O)(=O)C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O6S/c1-10(19-27(2,22)23)17(21)20-6-5-13-12(8-20)16(18-26-13)11-3-4-14-15(7-11)25-9-24-14/h3-4,7,10,19H,5-6,8-9H2,1-2H3
• InChIKey: KCOLJWFAVBTEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide
• 别名: N-{2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-methyl-2-oxoethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.136147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1479097
• LogD (pH = 7.4): -0.14860623
• Log P: -0.14790055
• 摩尔折射率: 95.0409 cm^3
• 极化性: 38.499687 Å^3
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.64
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 3