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

• ChemBase编号: 843421
• 分子式: C14H26N6OS
• 平均质量: 326.46084
• 单一同位素质量: 326.18888048
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCN1CCCCCCC1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H26N6OS/c1-19-14(16-17-18-19)22-12-8-15-13(21)7-11-20-9-5-3-2-4-6-10-20/h2-12H2,1H3,(H,15,21)
• InChIKey: XXYJWCAYQAQFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• 别名: 3-azocan-1-yl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.517177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1741285
• LogD (pH = 7.4): -1.3583515
• Log P: 1.2953709
• 摩尔折射率: 102.836 cm^3
• 极化性: 34.36141 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7