N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 476874
• 分子式: C13H17N5O2S2
• 平均质量: 339.43638
• 单一同位素质量: 339.08236681
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCSc1nnnn1C
• InChI: InChI=1S/C13H17N5O2S2/c1-18-13(15-16-17-18)21-8-6-14-12(19)11-5-4-10(22-11)9-3-2-7-20-9/h4-5,9H,2-3,6-8H2,1H3,(H,14,19)
• InChIKey: ZVYAVMQCNWEBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6681926
• LogD (pH = 7.4): 1.6681926
• Log P: 1.6681927
• 摩尔折射率: 99.4864 cm^3
• 极化性: 32.467506 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.53
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6