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

• ChemBase编号: 513816
• 分子式: C25H31N5O5
• 平均质量: 481.54414
• 单一同位素质量: 481.23251912
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1OC)OC)OC)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCc2n(CC1)c(nn2)CNC(=O)COc1ccccc1)OC
• InChI: InChI=1S/C25H31N5O5/c1-32-19-13-21(33-2)20(22(14-19)34-3)16-29-10-9-23-27-28-24(30(23)12-11-29)15-26-25(31)17-35-18-7-5-4-6-8-18/h4-8,13-14H,9-12,15-17H2,1-3H3,(H,26,31)
• InChIKey: LSBOXIUMWDFSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-({7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC传统名: 2-phenoxy-N-({7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 别名: 2-phenoxy-N-{[7-(2,4,6-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.199559
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5516445
• LogD (pH = 7.4): 0.83065605
• Log P: 0.9841956
• 摩尔折射率: 131.9343 cm^3
• 极化性: 50.289665 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: 1.15
• LOG S: -3.12
• 极化表面积: 99.97 Å^2
• 可自由旋转的化学键: 7