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

• ChemBase编号: 576806
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cc3ncccc3cc1)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C26H28N6O2/c33-26(19-34-22-6-2-1-3-7-22)28-13-10-24-29-30-25-11-14-31(15-16-32(24)25)18-20-8-9-21-5-4-12-27-23(21)17-20/h1-9,12,17H,10-11,13-16,18-19H2,(H,28,33)
• InChIKey: MVBMSYIBKUNHDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8471
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5799595
• LogD (pH = 7.4): 1.1823663
• Log P: 1.8518767
• 摩尔折射率: 131.1654 cm^3
• 极化性: 51.16381 Å^3
• 极化表面积: 85.17 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: 0.88
• LOG S: -4.41
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8