1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 335060
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(CC(CN(Cc2oc(cc2)CO)CC1)O)c1ccncc1
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C16H21N3O3/c20-12-16-2-1-15(22-16)11-18-7-8-19(10-14(21)9-18)13-3-5-17-6-4-13/h1-6,14,20-21H,7-12H2
• InChIKey: IODDXVWFTLOPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.658689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1628466
• LogD (pH = 7.4): -1.3028297
• Log P: 0.017773002
• 摩尔折射率: 84.0392 cm^3
• 极化性: 31.959358 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: 0.04
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4