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

• ChemBase编号: 369075
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)OCC)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCC)C
• InChI: InChI=1S/C21H31N5O3/c1-4-29-18-7-5-17(6-8-18)15-25-11-9-19-23-24-21(26(19)13-12-25)16(2)22-20(27)10-14-28-3/h5-8,16H,4,9-15H2,1-3H3,(H,22,27)
• InChIKey: KVAQWXZIYPGIBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.962748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6600327
• LogD (pH = 7.4): 0.0997405
• Log P: 0.77109796
• 摩尔折射率: 113.4411 cm^3
• 极化性: 43.021973 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.86
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6