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

• ChemBase编号: 339752
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)O)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H27N5O4/c1-31-17-8-7-16(19(29)13-17)15-27-10-9-21-25-26-22(28(21)12-11-27)14-24-23(30)18-5-3-4-6-20(18)32-2/h3-8,13,29H,9-12,14-15H2,1-2H3,(H,24,30)
• InChIKey: ATCQAAXMNZZABM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.0416765
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6052964
• LogD (pH = 7.4): 0.11497413
• Log P: 0.5469064
• 摩尔折射率: 122.1604 cm^3
• 极化性: 45.635887 Å^3
• 极化表面积: 101.74 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: 8
• 质子供体: 2
• Log P: 0.79
• LOG S: -3.51
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5