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

• ChemBase编号: 632564
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H30N6O3/c1-18(32)27-21-7-3-19(4-8-21)17-30-14-12-24-29-28-23(31(24)16-15-30)11-13-26-25(33)20-5-9-22(34-2)10-6-20/h3-10H,11-17H2,1-2H3,(H,26,33)(H,27,32)
• InChIKey: BJXXYPLTBKCSHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3895016
• LogD (pH = 7.4): 0.37845957
• Log P: 1.1115321
• 摩尔折射率: 133.2787 cm^3
• 极化性: 49.217907 Å^3
• 极化表面积: 101.38 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: 7
• 质子供体: 2
• Log P: 0.25
• LOG S: -4.89
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7