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

• ChemBase编号: 358628
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: n12c(nnc1CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)COc2ccccc2)C)cc(c1OC)OC
• InChI: InChI=1S/C26H33N5O5/c1-18(27-24(32)17-36-20-8-6-5-7-9-20)26-29-28-23-10-11-30(12-13-31(23)26)16-19-14-21(33-2)25(35-4)22(15-19)34-3/h5-9,14-15,18H,10-13,16-17H2,1-4H3,(H,27,32)
• InChIKey: YSLZGMDWCZQRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(1-{7-[(3,4,5-trimethoxyphenyl)methyl]-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-[(3,4,5-trimethoxyphenyl)methyl]-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-(3,4,5-trimethoxybenzyl)-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: 12.254618
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.67726177
• LogD (pH = 7.4): 1.0419593
• Log P: 1.5529598
• 摩尔折射率: 136.4282 cm^3
• 极化性: 52.128254 Å^3
• 极化表面积: 99.97 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: 9
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.54
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 7