N-(4-phenyl-1,2,3-thiadiazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 722253
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C18H20N6O2S/c25-18(20-17-16(21-22-27-17)14-6-2-1-3-7-14)23-9-5-11-26-15(12-23)13-24-10-4-8-19-24/h1-4,6-8,10,15H,5,9,11-13H2,(H,20,25)
• InChIKey: IMYKYTAFMBEBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-phenyl-1,2,3-thiadiazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(4-phenyl-1,2,3-thiadiazol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(4-phenyl-1,2,3-thiadiazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.448716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2432034
• LogD (pH = 7.4): 2.2397063
• Log P: 2.2433794
• 摩尔折射率: 114.2157 cm^3
• 极化性: 39.826836 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.05
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4