3-{3-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 656030
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: n1(nc(nc1C)Cc1cc(c(cc1)OC)OC)C1CS(=O)(=O)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H21N3O4S/c1-11-17-16(18-19(11)13-6-7-24(20,21)10-13)9-12-4-5-14(22-2)15(8-12)23-3/h4-5,8,13H,6-7,9-10H2,1-3H3
• InChIKey: KTTVSQXIWPOTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 3-(3,4-dimethoxybenzyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-5-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6525893
• LogD (pH = 7.4): 0.6531212
• Log P: 0.65312797
• 摩尔折射率: 101.3999 cm^3
• 极化性: 35.28125 Å^3
• 极化表面积: 83.31 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: 0
• Log P: 0.04
• LOG S: -1.8
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 5