3-methyl-7-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 464780
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n12c(nnc1C)CCN(C(=O)c1oc(cc1)Oc1ccccc1)CC2
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C18H18N4O3/c1-13-19-20-16-9-10-21(11-12-22(13)16)18(23)15-7-8-17(25-15)24-14-5-3-2-4-6-14/h2-8H,9-12H2,1H3
• InChIKey: AIJKKWOIDWTCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-methyl-7-(5-phenoxyfuran-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-methyl-7-(5-phenoxy-2-furoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0513346
• LogD (pH = 7.4): 1.052001
• Log P: 1.0520096
• 摩尔折射率: 91.9932 cm^3
• 极化性: 34.33194 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 0.89
• LOG S: -3.82
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3