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

• ChemBase编号: 818122
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCc1ccc(o1)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-3-6-13(7-4-11)23-10-15-20-21-17(25-15)19-16(22)18-9-14-8-5-12(2)24-14/h3-8H,9-10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: UEZKHUVINWKZBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.222789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6980457
• LogD (pH = 7.4): 2.6974335
• Log P: 2.6980536
• 摩尔折射率: 96.8961 cm^3
• 极化性: 35.4444 Å^3
• 极化表面积: 89.28 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: 3.32
• LOG S: -4.65
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6