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

• ChemBase编号: 426171
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C26H33N5O5/c1-33-21-10-9-19(25(34-2)26(21)35-3)17-30-14-12-23-29-28-22(31(23)16-15-30)11-13-27-24(32)18-36-20-7-5-4-6-8-20/h4-10H,11-18H2,1-3H3,(H,27,32)
• InChIKey: RSGKTZULRBVUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(2-{7-[(2,3,4-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-(2-{7-[(2,3,4-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-{2-[7-(2,3,4-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: 14.786326
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5092168
• LogD (pH = 7.4): 0.99718815
• Log P: 1.2212083
• 摩尔折射率: 136.6337 cm^3
• 极化性: 52.129574 Å^3
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.47
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 8