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

• ChemBase编号: 542079
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c12C(C(=O)N(C3CCCCC3)CC)CCCCn1nnn2
• Canonical SMILES: CCN(C(=O)C1CCCCn2c1nnn2)C1CCCCC1
• InChI: InChI=1S/C15H25N5O/c1-2-19(12-8-4-3-5-9-12)15(21)13-10-6-7-11-20-14(13)16-17-18-20/h12-13H,2-11H2,1H3
• InChIKey: UMUMOFWSLKJOMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1230836
• LogD (pH = 7.4): 2.1230836
• Log P: 2.1230836
• 摩尔折射率: 93.7427 cm^3
• 极化性: 30.866657 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.47
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3