N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 496765
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1ccn3c(c1)nnn3)ccc2
• InChI: InChI=1S/C18H16N6O2/c1-12-5-6-13-3-2-4-15(17(13)20-12)26-10-8-19-18(25)14-7-9-24-16(11-14)21-22-23-24/h2-7,9,11H,8,10H2,1H3,(H,19,25)
• InChIKey: FHOIPCWBMOSUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.432378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8064214
• LogD (pH = 7.4): 1.8102736
• Log P: 1.8103234
• 摩尔折射率: 107.1909 cm^3
• 极化性: 36.705063 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.74
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5