2-phenoxy-N-(1-{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: 319321
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C26H33N5O5/c1-18(27-23(32)17-36-20-8-6-5-7-9-20)26-29-28-22-12-13-30(14-15-31(22)26)16-19-10-11-21(33-2)25(35-4)24(19)34-3/h5-11,18H,12-17H2,1-4H3,(H,27,32)
• InChIKey: BBVBHLHKHVFYII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(1-{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-(1-{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-{1-[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: 12.143843
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.12420153
• LogD (pH = 7.4): 1.3503165
• Log P: 1.5529598
• 摩尔折射率: 136.4282 cm^3
• 极化性: 52.128456 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: -3.51
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 7