3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 601253
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCc1cccnc1
• InChI: InChI=1S/C17H17N5O2S/c1-12-4-6-14(7-5-12)24-11-15-21-22-17(25-15)20-16(23)19-10-13-3-2-8-18-9-13/h2-9H,10-11H2,1H3,(H2,19,20,22,23)
• InChIKey: RYQDWHWGXHXQIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1480713
• LogD (pH = 7.4): 2.218945
• Log P: 2.2205732
• 摩尔折射率: 97.1986 cm^3
• 极化性: 35.88154 Å^3
• 极化表面积: 89.03 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: 2.15
• LOG S: -2.33
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6