1-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase编号: 756127
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2sc(nn2)Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H20N4O3S2/c1-11-4-2-3-5-13(11)8-14-19-20-16(24-14)18-15(21)17-9-12-6-7-25(22,23)10-12/h2-5,12H,6-10H2,1H3,(H2,17,18,20,21)
• InChIKey: VYQZBEPNQXLYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• IUPAC传统名: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.32958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.92883414
• LogD (pH = 7.4): 0.9283559
• Log P: 0.92884094
• 摩尔折射率: 99.4509 cm^3
• 极化性: 37.298508 Å^3
• 极化表面积: 101.05 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.42
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5