2,6-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinoline-3-carboxamide

• ChemBase编号: 342595
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCCc1nnn[nH]1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCCCc1nnn[nH]1
• InChI: InChI=1S/C16H18N6O/c1-10-5-6-14-12(8-10)9-13(11(2)18-14)16(23)17-7-3-4-15-19-21-22-20-15/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,23)(H,19,20,21,22)
• InChIKey: GXBCEPCCUMAVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-[3-(1H-tetrazol-5-yl)propyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.4760246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4395647
• LogD (pH = 7.4): -0.16390964
• Log P: 1.0224314
• 摩尔折射率: 89.2417 cm^3
• 极化性: 33.484783 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.15
• LOG S: -2.45
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5