1-cyclopentyl-4-(1,2-oxazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 606008
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(=O)c2nocc2)CC(C(=O)O)CN(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1ccon1)C1CCCC1
• InChI: InChI=1S/C15H21N3O4/c19-14(13-5-8-22-16-13)18-7-6-17(12-3-1-2-4-12)9-11(10-18)15(20)21/h5,8,11-12H,1-4,6-7,9-10H2,(H,20,21)
• InChIKey: ZHBKSUKBDIJWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(1,2-oxazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-cyclopentyl-4-(1,2-oxazole-3-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-cyclopentyl-4-(isoxazol-3-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4668539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8390464
• LogD (pH = 7.4): -1.850506
• Log P: -1.8371888
• 摩尔折射率: 79.304 cm^3
• 极化性: 30.100588 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.26
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3