1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 675637
• 分子式: C12H17N3O5
• 平均质量: 283.28048
• 单一同位素质量: 283.11682066
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C12H17N3O5/c1-7-9(6-16)10(14-20-7)11(17)15-3-2-13-4-8(5-15)12(18)19/h8,13,16H,2-6H2,1H3,(H,18,19)
• InChIKey: KZYJDJLMFMQKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2450283
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.886202
• LogD (pH = 7.4): -3.9109862
• Log P: -3.8856003
• 摩尔折射率: 69.5617 cm^3
• 极化性: 25.95272 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -3.24
• LOG S: 0.19
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 3