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

• ChemBase编号: 353471
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)OC)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CNC(=O)COc1ccccc1
• InChI: InChI=1S/C24H29N5O4/c1-31-20-9-8-18(14-21(20)32-2)16-28-11-10-22-26-27-23(29(22)13-12-28)15-25-24(30)17-33-19-6-4-3-5-7-19/h3-9,14H,10-13,15-17H2,1-2H3,(H,25,30)
• InChIKey: OGKCCTPISXDECG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.50662
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2182484
• LogD (pH = 7.4): 0.53012717
• Log P: 1.1418668
• 摩尔折射率: 125.4711 cm^3
• 极化性: 47.757057 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.83
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7