1-[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 844624
• 分子式: C12H22N6O3
• 平均质量: 298.34148
• 单一同位素质量: 298.17533859
• SMILES: n1n[nH]c(n1)CC(=O)N1CC(CN(CC1)CCOCC)O
• Canonical SMILES: CCOCCN1CCN(CC(C1)O)C(=O)Cc1[nH]nnn1
• InChI: InChI=1S/C12H22N6O3/c1-2-21-6-5-17-3-4-18(9-10(19)8-17)12(20)7-11-13-15-16-14-11/h10,19H,2-9H2,1H3,(H,13,14,15,16)
• InChIKey: FOJVINKAACTRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 1-(2-ethoxyethyl)-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 4.1299644
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5946681
• LogD (pH = 7.4): -3.3918755
• Log P: -3.572647
• 摩尔折射率: 78.5237 cm^3
• 极化性: 29.092337 Å^3
• 极化表面积: 107.47 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: 2
• Log P: -1.68
• LOG S: -1.25
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 6