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

• ChemBase编号: 390062
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(OCc3ccccc3)cc1)OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C28H37N5O3/c1-20(2)16-24(29-21(3)34)28-31-30-27-12-13-32(14-15-33(27)28)18-23-10-11-25(26(17-23)35-4)36-19-22-8-6-5-7-9-22/h5-11,17,20,24H,12-16,18-19H2,1-4H3,(H,29,34)
• InChIKey: GCXVDLZKQOWYIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.046431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8533488
• LogD (pH = 7.4): 2.5936403
• Log P: 3.1723108
• 摩尔折射率: 142.2891 cm^3
• 极化性: 54.424236 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8