1-[2-(1H-imidazol-4-yl)acetyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 724239
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: N1(C(=O)Cc2nc[nH]c2)CC(C(=O)O)CN(Cc2nc(oc2)C)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCN(CC(C1)C(=O)O)C(=O)Cc1nc[nH]c1
• InChI: InChI=1S/C16H21N5O4/c1-11-19-14(9-25-11)8-20-2-3-21(7-12(6-20)16(23)24)15(22)4-13-5-17-10-18-13/h5,9-10,12H,2-4,6-8H2,1H3,(H,17,18)(H,23,24)
• InChIKey: WEEWDOZQSLXIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)acetyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)acetyl]-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-4-ylacetyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4212184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3663435
• LogD (pH = 7.4): -3.414684
• Log P: -3.0803177
• 摩尔折射率: 87.6955 cm^3
• 极化性: 33.695843 Å^3
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.83
• LOG S: -1.48
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 5