N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 665963
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)C(NS(=O)(=O)C)C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H24N4O4S/c1-11(2)9-16-18-17(12(3)20-26(4,22)23)21(19-16)13-5-6-14-15(10-13)25-8-7-24-14/h5-6,10-12,20H,7-9H2,1-4H3
• InChIKey: HATSMCSTTZJPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.301557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9772689
• LogD (pH = 7.4): 1.9767882
• Log P: 1.9772859
• 摩尔折射率: 98.2912 cm^3
• 极化性: 38.991005 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.0
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5