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

• ChemBase编号: 651203
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c12n(nnn2)CCCCC1C(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C14H23N5O2/c1-21-10-14(7-3-4-8-14)15-13(20)11-6-2-5-9-19-12(11)16-17-18-19/h11H,2-10H2,1H3,(H,15,20)
• InChIKey: GKCOQTIQHZFBFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.9748241
• LogD (pH = 7.4): 0.97482383
• Log P: 0.97482413
• 摩尔折射率: 90.4295 cm^3
• 极化性: 29.759409 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.529104
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -0.42
• LOG S: -2.29
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5