3-{[1-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 747206
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(n(nc(n1)COc1ccccc1)C(C)(C)C)CC1C=CS(=O)(=O)C1
• Canonical SMILES: O=S1(=O)C=CC(C1)Cc1nc(nn1C(C)(C)C)COc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-18(2,3)21-17(11-14-9-10-25(22,23)13-14)19-16(20-21)12-24-15-7-5-4-6-8-15/h4-10,14H,11-13H2,1-3H3
• InChIKey: YPSROSSQZBFBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-tert-butyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-tert-butyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(phenoxymethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.47651
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0708742
• LogD (pH = 7.4): 2.0708833
• Log P: 2.0708835
• 摩尔折射率: 108.9911 cm^3
• 极化性: 38.07457 Å^3
• 极化表面积: 74.08 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: 1.88
• LOG S: -3.44
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 6