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

• ChemBase编号: 324049
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C26H33N5O3/c1-18-15-23(33-4)19(2)14-21(18)16-30-11-10-24-28-29-26(31(24)13-12-30)20(3)27-25(32)17-34-22-8-6-5-7-9-22/h5-9,14-15,20H,10-13,16-17H2,1-4H3,(H,27,32)
• InChIKey: BUZUWENNGPPWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.8951452
• 摩尔折射率: 133.5842 cm^3
• 极化性: 50.593906 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.366769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5089322
• LogD (pH = 7.4): 2.2618587

Provided by Chembridge

• Log P: 2.33
• LOG S: -4.49
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1