3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea

• ChemBase编号: 694754
• 分子式: C13H16FN5O2S
• 平均质量: 325.3618432
• 单一同位素质量: 325.100874
• SMILES: s1c(nnc1CCNC(=O)Nc1c(cc(cc1)OCC)F)N
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C13H16FN5O2S/c1-2-21-8-3-4-10(9(14)7-8)17-13(20)16-6-5-11-18-19-12(15)22-11/h3-4,7H,2,5-6H2,1H3,(H2,15,19)(H2,16,17,20)
• InChIKey: REZYSDKOCHHINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea
• IUPAC传统名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(4-ethoxy-2-fluorophenyl)urea
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(4-ethoxy-2-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.745794
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1079438
• LogD (pH = 7.4): 1.1079291
• Log P: 1.1079478
• 摩尔折射率: 84.0665 cm^3
• 极化性: 30.029488 Å^3
• 极化表面积: 102.16 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: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.62
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6