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

• ChemBase编号: 571304
• 分子式: C23H26ClN5O2
• 平均质量: 439.93784
• 单一同位素质量: 439.17750278
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H26ClN5O2/c24-19-6-4-5-18(15-19)16-28-12-10-22-27-26-21(29(22)14-13-28)9-11-25-23(30)17-31-20-7-2-1-3-8-20/h1-8,15H,9-14,16-17H2,(H,25,30)
• InChIKey: GJVHBMBZHCWWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-chlorophenyl)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-chlorophenyl)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-chlorobenzyl)-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: 14.853358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13010661
• LogD (pH = 7.4): 1.629383
• Log P: 2.298267
• 摩尔折射率: 122.0489 cm^3
• 极化性: 46.41954 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.46
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8