N-[2-(4-cycloheptylmorpholin-2-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 784399
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1nn(cn1)CC(=O)NCCC1CN(C2CCCCCC2)CCO1
• Canonical SMILES: O=C(Cn1cnnn1)NCCC1OCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C16H28N6O2/c23-16(12-22-13-18-19-20-22)17-8-7-15-11-21(9-10-24-15)14-5-3-1-2-4-6-14/h13-15H,1-12H2,(H,17,23)
• InChIKey: ZYMKDSGAWBBWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-cycloheptylmorpholin-2-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(4-cycloheptylmorpholin-2-yl)ethyl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[2-(4-cycloheptylmorpholin-2-yl)ethyl]-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.267603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5280237
• LogD (pH = 7.4): -0.792464
• Log P: 0.41113853
• 摩尔折射率: 103.5825 cm^3
• 极化性: 35.03006 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6