3-({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 645834
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)CC(N(Cc2cc(Cn3nccc3)c(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H23N3O3S/c1-19(16-6-9-24(21,22)13-16)11-14-4-5-17(23-2)15(10-14)12-20-8-3-7-18-20/h3-5,7-8,10,16H,6,9,11-13H2,1-2H3
• InChIKey: NOCXRJVLVXIXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4998554
• LogD (pH = 7.4): 0.6164656
• Log P: 0.6893881
• 摩尔折射率: 105.1309 cm^3
• 极化性: 37.036003 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.09
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6