3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-[1-(thiophen-2-yl)propan-2-yl]urea

• ChemBase编号: 568587
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: s1c(nnc1NC(=O)NC(Cc1sccc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(Cc1cccs1)C)Nc1nnc(s1)c1ccccc1C
• InChI: InChI=1S/C17H18N4OS2/c1-11-6-3-4-8-14(11)15-20-21-17(24-15)19-16(22)18-12(2)10-13-7-5-9-23-13/h3-9,12H,10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: MLDTWQZTSDESDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-[1-(thiophen-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-[1-(thiophen-2-yl)propan-2-yl]urea
• 别名: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N'-[1-methyl-2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.31474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.441159
• LogD (pH = 7.4): 4.4406633
• Log P: 4.441165
• 摩尔折射率: 110.2284 cm^3
• 极化性: 37.25355 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.26
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5