3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 423746
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H19N5O4/c20-12-7-15-14(22)19(12)10-13(21)17-4-2-6-23-11(8-17)9-18-5-1-3-16-18/h1,3,5,11H,2,4,6-10H2,(H,15,22)
• InChIKey: PYFWTZWPRNFRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.932068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9774734
• LogD (pH = 7.4): -1.9773586
• Log P: -1.9773443
• 摩尔折射率: 90.2455 cm^3
• 极化性: 30.422005 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.66
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4