3-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 522961
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c2n(ccn2)CCN2C(=O)OCCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCN1CCCOC1=O
• InChI: InChI=1S/C13H17N5O2/c1-10-11(16-9-15-10)12-14-3-5-17(12)6-7-18-4-2-8-20-13(18)19/h3,5,9H,2,4,6-8H2,1H3,(H,15,16)
• InChIKey: UNIPXRYYEHSIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-1,3-oxazinan-2-one
• 别名: 3-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]-1,3-oxazinan-2-one

理论计算性质

JChem

• Acid pKa: 12.190289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7794616
• LogD (pH = 7.4): -0.22466141
• Log P: -0.21061184
• 摩尔折射率: 83.2452 cm^3
• 极化性: 28.235956 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.73
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4