4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 566518
• 分子式: C13H15N5O3S
• 平均质量: 321.3549
• 单一同位素质量: 321.08956037
• SMILES: S1(=O)(=O)CCN(C(=O)c2ccc(Cn3nnnc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H15N5O3S/c19-13(17-5-7-22(20,21)8-6-17)12-3-1-11(2-4-12)9-18-10-14-15-16-18/h1-4,10H,5-9H2
• InChIKey: PBNKPTDQICNACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.96446615
• LogD (pH = 7.4): -0.964466
• Log P: -0.964466
• 摩尔折射率: 92.6208 cm^3
• 极化性: 30.520079 Å^3
• 极化表面积: 98.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.8
• LOG S: -1.32
• 极化表面积: 98.05 Å^2
• 可自由旋转的化学键: 3