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

• ChemBase编号: 485582
• 分子式: C15H17Cl2N5O
• 平均质量: 354.23438
• 单一同位素质量: 353.08101555
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H17Cl2N5O/c16-11-5-4-10(13(17)9-11)6-7-18-15(23)12-3-1-2-8-22-14(12)19-20-21-22/h4-5,9,12H,1-3,6-8H2,(H,18,23)
• InChIKey: AMPQQFIMSORJCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9645526
• LogD (pH = 7.4): 2.9645526
• Log P: 2.9645526
• 摩尔折射率: 102.0604 cm^3
• 极化性: 33.959526 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.34
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4