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

• ChemBase编号: 623617
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n12c(nnc1CCN(C(=O)c1cc3cc(oc3cc1)C)CC2)c1ccccc1
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-15-13-18-14-17(7-8-19(18)28-15)22(27)25-10-9-20-23-24-21(26(20)12-11-25)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
• InChIKey: GZGRVLGZNNVSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methyl-1-benzofuran-5-carbonyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2-methyl-1-benzofuran-5-carbonyl)-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-phenyl-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): 2.66243
• LogD (pH = 7.4): 2.662573
• Log P: 2.662575
• 摩尔折射率: 118.7599 cm^3
• 极化性: 41.74191 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.26
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2