2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 865608
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CC(c2n(nnn2)CCOC)OCC1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)c1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C17H21N7O3/c1-12-3-4-22-10-13(18-15(22)9-12)17(25)23-5-8-27-14(11-23)16-19-20-21-24(16)6-7-26-2/h3-4,9-10,14H,5-8,11H2,1-2H3
• InChIKey: ZSTVPUQWPGVYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 2-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}carbonyl)-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.0756058
• LogD (pH = 7.4): 0.08033866
• Log P: 0.08039935
• 摩尔折射率: 110.7569 cm^3
• 极化性: 36.137234 Å^3
• 极化表面积: 99.67 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: 7
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.4
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 5