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

• ChemBase编号: 463342
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1OC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1cccc(c1CN1CCn2c(CC1)nnc2CNC(=O)c1ccccc1)OC
• InChI: InChI=1S/C23H27N5O3/c1-30-19-9-6-10-20(31-2)18(19)16-27-12-11-21-25-26-22(28(21)14-13-27)15-24-23(29)17-7-4-3-5-8-17/h3-10H,11-16H2,1-2H3,(H,24,29)
• InChIKey: UXGAWRXEKYEUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,6-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-[(2,6-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-{[7-(2,6-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): -0.33065695
• LogD (pH = 7.4): 1.220065
• Log P: 1.4791378
• 摩尔折射率: 120.1795 cm^3
• 极化性: 45.01049 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: 1.29
• LOG S: -3.91
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5