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

• ChemBase编号: 588897
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)Nc1nnc(s1)COc1ccc(cc1)C
• InChI: InChI=1S/C19H17N5O2S/c1-13-2-8-16(9-3-13)26-12-17-23-24-19(27-17)22-18(25)21-11-15-6-4-14(10-20)5-7-15/h2-9H,11-12H2,1H3,(H2,21,22,24,25)
• InChIKey: PAINKRHGDRKPAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.226405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.294334
• LogD (pH = 7.4): 3.293727
• Log P: 3.2943418
• 摩尔折射率: 105.0771 cm^3
• 极化性: 38.600235 Å^3
• 极化表面积: 99.93 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: 3.08
• LOG S: -4.86
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6