N-(2,3-dihydro-1H-inden-1-yl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 571035
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22N6O2/c24-17(18-15-6-5-13-3-1-2-4-14(13)15)12-23-16(19-20-21-23)11-22-7-9-25-10-8-22/h1-4,15H,5-12H2,(H,18,24)
• InChIKey: FRTNQMPZNQXTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.55168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29723987
• LogD (pH = 7.4): 0.31199688
• Log P: 0.3121886
• 摩尔折射率: 105.4757 cm^3
• 极化性: 35.39686 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.78
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5