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

• ChemBase编号: 864620
• 分子式: C10H12N4O2S
• 平均质量: 252.29288
• 单一同位素质量: 252.06809664
• SMILES: C(=O)(Nc1snnc1)N(Cc1oc(cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)Nc1cnns1
• InChI: InChI=1S/C10H12N4O2S/c1-7-3-4-8(16-7)6-14(2)10(15)12-9-5-11-13-17-9/h3-5H,6H2,1-2H3,(H,12,15)
• InChIKey: VXXUVPZBXJBOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.476726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0637332
• LogD (pH = 7.4): 1.0603343
• Log P: 1.0637774
• 摩尔折射率: 65.0022 cm^3
• 极化性: 23.483458 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.83
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3