1-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 784622
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C17H20N2O3/c1-12-9-15(16(22-12)13-5-3-2-4-6-13)17(21)19-8-7-18-10-14(20)11-19/h2-6,9,14,18,20H,7-8,10-11H2,1H3
• InChIKey: CUNWWVNQXWWOPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(5-methyl-2-phenyl-3-furoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.5056305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4329921
• LogD (pH = 7.4): 0.30051276
• Log P: 1.0120083
• 摩尔折射率: 84.3245 cm^3
• 极化性: 33.371315 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2