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

• ChemBase编号: 345497
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C26H33N5O4/c1-3-34-23-17-20(9-10-22(23)33-2)18-30-14-12-25-29-28-24(31(25)16-15-30)11-13-27-26(32)19-35-21-7-5-4-6-8-21/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,27,32)
• InChIKey: BJSNMJOGBXUGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-ethoxy-4-methoxyphenyl)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-(2-{7-[(3-ethoxy-4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• 别名: N-{2-[7-(3-ethoxy-4-methoxybenzyl)-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: 14.865591
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.62778187
• LogD (pH = 7.4): 1.1212904
• Log P: 1.7356875
• 摩尔折射率: 134.9191 cm^3
• 极化性: 51.43414 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.97
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 8