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

• ChemBase编号: 521799
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)OC)CC2)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(OC)ccc1OC)C
• InChI: InChI=1S/C25H31N5O4/c1-17(26-25(31)18-6-5-7-20(14-18)32-2)24-28-27-23-10-11-29(12-13-30(23)24)16-19-15-21(33-3)8-9-22(19)34-4/h5-9,14-15,17H,10-13,16H2,1-4H3,(H,26,31)
• InChIKey: NUJQQEBQMOVPDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0023901279
• LogD (pH = 7.4): 1.5904562
• Log P: 1.8902307
• 摩尔折射率: 131.1366 cm^3
• 极化性: 49.37684 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.95
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5