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

• ChemBase编号: 607780
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Nc1nnc(s1)COc1ccc(cc1)C
• InChI: InChI=1S/C19H21N5O2S/c1-3-14-6-7-15(20-10-14)11-21-18(25)22-19-24-23-17(27-19)12-26-16-8-4-13(2)5-9-16/h4-10H,3,11-12H2,1-2H3,(H2,21,22,24,25)
• InChIKey: ACWQFJWFFZWFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2105439
• LogD (pH = 7.4): 3.258754
• Log P: 3.260035
• 摩尔折射率: 106.3186 cm^3
• 极化性: 39.475857 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.41
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7