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

• ChemBase编号: 352140
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)OC)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C25H31N5O4/c1-18(26-24(31)17-34-20-7-5-4-6-8-20)25-28-27-23-11-12-29(13-14-30(23)25)16-19-9-10-21(32-2)15-22(19)33-3/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,26,31)
• InChIKey: CDTYFAZDXMYXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.203529
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18771426
• LogD (pH = 7.4): 1.4078753
• Log P: 1.7106311
• 摩尔折射率: 129.965 cm^3
• 极化性: 49.59344 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.27
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7