N-({7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 354063
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C23H27N5O3/c1-30-19-9-8-17(14-20(19)31-2)16-27-11-10-21-25-26-22(28(21)13-12-27)15-24-23(29)18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,29)
• InChIKey: AHYMNNBITOKUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: N-({7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-{[7-(3,4-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8809774
• LogD (pH = 7.4): 0.8674029
• Log P: 1.4791378
• 摩尔折射率: 120.1795 cm^3
• 极化性: 45.01154 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.82
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5