1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 655207
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(NC(=O)N(Cc2oc(cc2)C)C)snc1c1ccccc1
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O2S/c1-11-8-9-13(22-11)10-20(2)16(21)18-15-17-14(19-23-15)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,17,18,19,21)
• InChIKey: YELMIFAOIYSDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.214216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.692412
• LogD (pH = 7.4): 3.6917787
• Log P: 3.6924212
• 摩尔折射率: 101.4504 cm^3
• 极化性: 33.633278 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4