2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

• ChemBase编号: 319274
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H28N6O3/c27-20(21-10-9-16-15-28-17-7-3-4-8-18(17)29-16)14-26-19(22-23-24-26)13-25-11-5-1-2-6-12-25/h3-4,7-8,16H,1-2,5-6,9-15H2,(H,21,27)
• InChIKey: CXUQOKTUGFMOTR-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-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.976619
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22185288
• LogD (pH = 7.4): 0.9144669
• Log P: 0.9915067
• 摩尔折射率: 120.5328 cm^3
• 极化性: 41.596313 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.87
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7