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

• ChemBase编号: 383927
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(c(OCC)ccc1)O)CC2
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C25H31N5O4/c1-2-33-21-10-6-7-19(25(21)32)17-29-14-12-23-28-27-22(30(23)16-15-29)11-13-26-24(31)18-34-20-8-4-3-5-9-20/h3-10,32H,2,11-18H2,1H3,(H,26,31)
• InChIKey: HNJITDKICGCOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-ethoxy-2-hydroxyphenyl)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-2-hydroxyphenyl)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-2-hydroxybenzyl)-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: 9.335207
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.238411
• LogD (pH = 7.4): 0.5064644
• Log P: 1.2247028
• 摩尔折射率: 130.4368 cm^3
• 极化性: 49.525227 Å^3
• 极化表面积: 101.74 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: 8
• 质子供体: 2
• Log P: 0.65
• LOG S: -3.72
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 8