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

• ChemBase编号: 355871
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n12c(nnc1C)CCN(Cc1cc3c(c(c(o3)C)c3ccccc3)cc1OC)CC2
• Canonical SMILES: COc1cc2c(cc1CN1CCn3c(CC1)nnc3C)oc(c2c1ccccc1)C
• InChI: InChI=1S/C24H26N4O2/c1-16-24(18-7-5-4-6-8-18)20-14-21(29-3)19(13-22(20)30-16)15-27-10-9-23-26-25-17(2)28(23)12-11-27/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: GKFSCRIWIVFUDD-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]-3-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]-3-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]-3-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): 0.72197986
• LogD (pH = 7.4): 2.4251251
• Log P: 2.893828
• 摩尔折射率: 119.3693 cm^3
• 极化性: 47.111073 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: 3.43
• LOG S: -4.74
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 3