N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]thiomorpholine-4-carboxamide

• ChemBase编号: 342104
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCSCC2)cc1
• Canonical SMILES: O=C(N1CCSCC1)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C13H16N6OS/c1-10-15-16-17-19(10)12-4-2-11(3-5-12)14-13(20)18-6-8-21-9-7-18/h2-5H,6-9H2,1H3,(H,14,20)
• InChIKey: SAOKSRHNWBREAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]thiomorpholine-4-carboxamide
• 别名: N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.376079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84641033
• LogD (pH = 7.4): 0.8464106
• Log P: 0.84641063
• 摩尔折射率: 86.1268 cm^3
• 极化性: 31.313469 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2