1-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 838862
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(C(=O)N2CC(CN(C(=O)C)CC2)O)c(C2CC2)ocn1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C14H19N3O4/c1-9(18)16-4-5-17(7-11(19)6-16)14(20)12-13(10-2-3-10)21-8-15-12/h8,10-11,19H,2-7H2,1H3
• InChIKey: FGCDOSLQPDJPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3340105
• LogD (pH = 7.4): -1.3340105
• Log P: -1.3340105
• 摩尔折射率: 73.8941 cm^3
• 极化性: 28.004482 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: -2.02
• LOG S: -0.92
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2