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

• ChemBase编号: 513569
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n12c(nnc1CCN(Cc1cc(OC)ccc1)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)CNC(=O)COc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c1-30-20-9-5-6-18(14-20)16-27-11-10-21-25-26-22(28(21)13-12-27)15-24-23(29)17-31-19-7-3-2-4-8-19/h2-9,14H,10-13,15-17H2,1H3,(H,24,29)
• InChIKey: WUUWUEXFRDGRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 12.557657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1352134
• LogD (pH = 7.4): 0.62506664
• Log P: 1.2995381
• 摩尔折射率: 119.0079 cm^3
• 极化性: 45.22681 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.02
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7