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

• ChemBase编号: 441065
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(c(oc1cc(c(c2)OC)CN1CCc2n(cnn2)CC1)C)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1CN1CCn3c(CC1)nnc3)oc(c2c1ccccc1)C
• InChI: InChI=1S/C23H24N4O2/c1-16-23(17-6-4-3-5-7-17)19-13-20(28-2)18(12-21(19)29-16)14-26-9-8-22-25-24-15-27(22)11-10-26/h3-7,12-13,15H,8-11,14H2,1-2H3
• InChIKey: SKXBPRADTGXCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-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): 0.6955105
• LogD (pH = 7.4): 2.3659027
• Log P: 2.7707632
• 摩尔折射率: 114.9286 cm^3
• 极化性: 45.345596 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.47
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 3