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

• ChemBase编号: 395693
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: n12c(nnc1CCN(Cc1cc(OCCO)ccc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C25H31N5O4/c1-19(26-24(32)18-34-21-7-3-2-4-8-21)25-28-27-23-10-11-29(12-13-30(23)25)17-20-6-5-9-22(16-20)33-15-14-31/h2-9,16,19,31H,10-15,17-18H2,1H3,(H,26,32)
• InChIKey: ZXCAUFZIQXLWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]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-(2-hydroxyethoxy)phenyl]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-(2-hydroxyethoxy)benzyl]-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: 12.374315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2091993
• LogD (pH = 7.4): 0.5439235
• Log P: 1.1782004
• 摩尔折射率: 129.7941 cm^3
• 极化性: 49.53776 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: 0.51
• LOG S: -3.53
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 10