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

• ChemBase编号: 564393
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCC3)cc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H22N4O/c1-2-4-17(5-3-1)21-23-22-20-8-10-24(11-12-25(20)21)15-16-6-7-19-18(14-16)9-13-26-19/h1-7,14H,8-13,15H2
• InChIKey: UQDMGCISZAZVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43067625
• LogD (pH = 7.4): 2.185901
• Log P: 2.829512
• 摩尔折射率: 114.2128 cm^3
• 极化性: 39.532673 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.72
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3