2-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethyl-1,2-oxazol-4-yl)acetic acid

• ChemBase编号: 730506
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(onc1C)C
• Canonical SMILES: CC(=O)N1CCCN(CC1)C(c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-9-12(10(2)21-15-9)13(14(19)20)17-6-4-5-16(7-8-17)11(3)18/h13H,4-8H2,1-3H3,(H,19,20)
• InChIKey: QVQWSWWUHYVLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethyl-1,2-oxazol-4-yl)acetic acid
• IUPAC传统名: (4-acetyl-1,4-diazepan-1-yl)(dimethyl-1,2-oxazol-4-yl)acetic acid
• 别名: (4-acetyl-1,4-diazepan-1-yl)(3,5-dimethylisoxazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.661803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.266217
• LogD (pH = 7.4): -3.3373377
• Log P: -3.2656386
• 摩尔折射率: 76.8005 cm^3
• 极化性: 29.026596 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: 0.29
• LOG S: -4.98
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3