ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 735992
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: c12C(C(=O)N3CCN(C(=O)OCC)CC3)CCCCn1nnn2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C14H22N6O3/c1-2-23-14(22)19-9-7-18(8-10-19)13(21)11-5-3-4-6-20-12(11)15-16-17-20/h11H,2-10H2,1H3
• InChIKey: SWRAUTZSZITISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.01711809
• LogD (pH = 7.4): 0.017118132
• Log P: 0.017118132
• 摩尔折射率: 94.6734 cm^3
• 极化性: 31.05308 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3
• 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: -3.03
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3