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

• ChemBase编号: 480598
• 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(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1)OC
• InChI: InChI=1S/C26H33N5O5/c1-33-21-16-23(35-3)22(34-2)15-19(21)17-30-12-10-25-29-28-24(31(25)14-13-30)9-11-27-26(32)18-36-20-7-5-4-6-8-20/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,27,32)
• InChIKey: DTRILZBXRCSDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(2-{7-[(2,4,5-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-(2-{7-[(2,4,5-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-{2-[7-(2,4,5-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: 14.778426
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.47780696
• LogD (pH = 7.4): 1.010011
• Log P: 1.2212083
• 摩尔折射率: 136.6337 cm^3
• 极化性: 52.127205 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: 0.64
• LOG S: -3.53
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 8