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

• ChemBase编号: 843994
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1(c(nnn1)CNC(=O)c1sc(cc1)C1OCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c23-17(15-9-8-14(25-15)13-7-4-10-24-13)18-11-16-19-20-21-22(16)12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,18,23)
• InChIKey: WKTHNHJBTWRGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.609662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.269288
• LogD (pH = 7.4): 2.2692878
• Log P: 2.269288
• 摩尔折射率: 96.3599 cm^3
• 极化性: 35.960167 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5