N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 782936
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H22N6O2/c1-13-8-9-14-5-4-7-16(17(14)21-13)27-12-10-20-19(26)15-6-2-3-11-25-18(15)22-23-24-25/h4-5,7-9,15H,2-3,6,10-12H2,1H3,(H,20,26)
• InChIKey: XWKJYUGWFJEUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.095839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6725016
• LogD (pH = 7.4): 1.6763542
• Log P: 1.6764035
• 摩尔折射率: 112.1482 cm^3
• 极化性: 39.177643 Å^3
• 极化表面积: 94.82 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: 0.53
• LOG S: -2.32
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5