2-(4-{[4-(2-aminoethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 662687
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(CC(=O)N)CC(CN(Cc2ccc(cc2)CCN)CC1)O
• Canonical SMILES: NCCc1ccc(cc1)CN1CCN(CC(C1)O)CC(=O)N
• InChI: InChI=1S/C16H26N4O2/c17-6-5-13-1-3-14(4-2-13)9-19-7-8-20(12-16(18)22)11-15(21)10-19/h1-4,15,21H,5-12,17H2,(H2,18,22)
• InChIKey: GJLBIOCDNZIXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-aminoethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: 2-(4-{[4-(2-aminoethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide
• 别名: 2-{4-[4-(2-aminoethyl)benzyl]-6-hydroxy-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.504587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.4450955
• LogD (pH = 7.4): -3.9580767
• Log P: -0.78310245
• 摩尔折射率: 87.7485 cm^3
• 极化性: 34.340134 Å^3
• 极化表面积: 95.82 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: 5
• 质子供体: 3
• Log P: -0.86
• LOG S: -2.01
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 6