1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-(ethylamino)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 675762
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c12c(ncn2CC2ON=C(C2)CC)c(=O)[nH]c(nc1=O)NCC
• Canonical SMILES: CCNc1[nH]c(=O)c2c(c(=O)n1)n(cn2)CC1ON=C(C1)CC
• InChI: InChI=1S/C14H18N6O3/c1-3-8-5-9(23-19-8)6-20-7-16-10-11(20)13(22)18-14(15-4-2)17-12(10)21/h7,9H,3-6H2,1-2H3,(H2,15,17,18,21,22)
• InChIKey: BGOZFVFWYUAGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-(ethylamino)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-(ethylamino)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-(ethylamino)-1-[(3-ethyl-4,5-dihydro-5-isoxazolyl)methyl]imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.733186
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.030403707
• LogD (pH = 7.4): 0.03071714
• Log P: 0.03252556
• 摩尔折射率: 81.384 cm^3
• 极化性: 30.344995 Å^3
• 极化表面积: 109.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.14
• LOG S: -1.86
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 5