N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 818790
• 分子式: C14H15ClN4O2S
• 平均质量: 338.8125
• 单一同位素质量: 338.06042442
• SMILES: c1(C(=O)Nc2cc(C(=O)N(CC)CC)ccc2Cl)nnsc1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1nnsc1)Cl)CC
• InChI: InChI=1S/C14H15ClN4O2S/c1-3-19(4-2)14(21)9-5-6-10(15)11(7-9)16-13(20)12-8-22-18-17-12/h5-8H,3-4H2,1-2H3,(H,16,20)
• InChIKey: MHUGWVZABMQYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1,2,3-thiadiazole-4-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.85412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6551888
• LogD (pH = 7.4): 2.6411297
• Log P: 2.6553717
• 摩尔折射率: 88.6913 cm^3
• 极化性: 32.092655 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.23
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5