4-methoxy-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase编号: 424769
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C26H28N6O2/c1-34-21-9-7-19(8-10-21)26(33)28-14-11-24-29-30-25-12-15-31(16-17-32(24)25)18-20-4-2-6-23-22(20)5-3-13-27-23/h2-10,13H,11-12,14-18H2,1H3,(H,28,33)
• InChIKey: CCXDLLHMRBPEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• 别名: 4-methoxy-N-{2-[7-(5-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3886932
• LogD (pH = 7.4): 1.3719968
• Log P: 2.0314765
• 摩尔折射率: 132.337 cm^3
• 极化性: 50.942123 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.94
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6