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

• ChemBase编号: 333977
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: n12c(nnc1CCN(Cc1c3c(ncc1)cccc3)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2)C)COc1ccccc1
• InChI: InChI=1S/C26H28N6O2/c1-19(28-25(33)18-34-21-7-3-2-4-8-21)26-30-29-24-12-14-31(15-16-32(24)26)17-20-11-13-27-23-10-6-5-9-22(20)23/h2-11,13,19H,12,14-18H2,1H3,(H,28,33)
• InChIKey: DNPLBUKJZZDPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-{1-[7-(quinolin-4-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-{1-[7-(quinolin-4-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide
• 别名: 2-phenoxy-N-{1-[7-(4-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: 12.457095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18413296
• LogD (pH = 7.4): 1.5695568
• Log P: 2.1836283
• 摩尔折射率: 130.9599 cm^3
• 极化性: 51.16333 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: 1.35
• LOG S: -4.08
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7