2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 633480
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C(N(CC1CCOCC1)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C17H30N6O2/c1-21(12-15-6-10-25-11-7-15)17(24)14-23-16(18-19-20-23)13-22-8-4-2-3-5-9-22/h15H,2-14H2,1H3
• InChIKey: ZURLXDSYOVEXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0109639
• LogD (pH = 7.4): 0.12535074
• Log P: 0.20238939
• 摩尔折射率: 109.141 cm^3
• 极化性: 36.86194 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.79
• LOG S: -0.26
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6