1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-(2H-1,2,3-triazol-2-yl)ethan-1-one

• ChemBase编号: 650415
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: n1(CC(=O)N2CC(CN(Cc3oc(cc3)CO)CC2)O)nccn1
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)C(=O)Cn1nccn1
• InChI: InChI=1S/C15H21N5O4/c21-11-14-2-1-13(24-14)9-18-5-6-19(8-12(22)7-18)15(23)10-20-16-3-4-17-20/h1-4,12,21-22H,5-11H2
• InChIKey: BIOIWRSMZQQTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-(2H-1,2,3-triazol-2-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-(1,2,3-triazol-2-yl)ethanone
• 别名: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(2H-1,2,3-triazol-2-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• 极化性: 32.640186 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.657954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3399284
• LogD (pH = 7.4): -2.1035168
• Log P: -2.0020456
• 摩尔折射率: 97.2997 cm^3

Provided by Chembridge

• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: -1.78
• LOG S: -1.44