N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 458476
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12C(C(=O)N(Cc3c4c(nccc4)c(cc3)OC)C)CCCCn1nnn2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C19H22N6O2/c1-24(19(26)15-6-3-4-11-25-18(15)21-22-23-25)12-13-8-9-16(27-2)17-14(13)7-5-10-20-17/h5,7-10,15H,3-4,6,11-12H2,1-2H3
• InChIKey: CZIRZTDLUIRYFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6910262
• LogD (pH = 7.4): 1.6914562
• Log P: 1.6914617
• 摩尔折射率: 112.977 cm^3
• 极化性: 39.251675 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4