3-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 698190
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H25N3O4S/c1-3-7-23(17-6-10-28(24,25)14-17)13-16-12-22(2)21-20(16)15-4-5-18-19(11-15)27-9-8-26-18/h3-5,11-12,17H,1,6-10,13-14H2,2H3
• InChIKey: IZFLDLQWSOVJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(prop-2-en-1-yl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-allyl-N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}tetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47943833
• LogD (pH = 7.4): 1.3616327
• Log P: 1.4000443
• 摩尔折射率: 118.9394 cm^3
• 极化性: 43.609314 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.18
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6