N-(2-{7-[(3,4-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: 413504
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H31N5O2/c1-19-8-9-21(16-20(19)2)17-29-13-11-24-28-27-23(30(24)15-14-29)10-12-26-25(31)18-32-22-6-4-3-5-7-22/h3-9,16H,10-15,17-18H2,1-2H3,(H,26,31)
• InChIKey: ZQVSBWUEWMCMKV-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.9204645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2291249
• LogD (pH = 7.4): 1.9962136
• Log P: 2.7210648
• 摩尔折射率: 127.3265 cm^3
• 极化性: 48.07463 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.6
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8