3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea

• ChemBase编号: 534525
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(sc(nn1)Cc1ccc(cc1)C)NC(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccc(cc1)C)NCCN1CCOC1=O
• InChI: InChI=1S/C16H19N5O3S/c1-11-2-4-12(5-3-11)10-13-19-20-15(25-13)18-14(22)17-6-7-21-8-9-24-16(21)23/h2-5H,6-10H2,1H3,(H2,17,18,20,22)
• InChIKey: GURZQHGVIOIHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea
• IUPAC传统名: 3-{5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea
• 别名: N-[5-(4-methylbenzyl)-1,3,4-thiadiazol-2-yl]-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.328051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.724507
• LogD (pH = 7.4): 1.724027
• Log P: 1.7245138
• 摩尔折射率: 95.4476 cm^3
• 极化性: 35.042637 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 2.33
• LOG S: -3.82
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6