N-(1-{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: 417395
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C25H31N5O4/c1-3-33-21-11-7-8-19(24(21)32)16-29-13-12-22-27-28-25(30(22)15-14-29)18(2)26-23(31)17-34-20-9-5-4-6-10-20/h4-11,18,32H,3,12-17H2,1-2H3,(H,26,31)
• InChIKey: XPHGGMAWIPWHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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-(1-{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-{1-[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: 9.313144
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8469857
• LogD (pH = 7.4): 0.905697
• Log P: 1.5762386
• 摩尔折射率: 130.2313 cm^3
• 极化性: 49.524105 Å^3
• 极化表面积: 101.74 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: 2
• Log P: 1.12
• LOG S: -3.68
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7