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

• ChemBase编号: 437216
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C25H31N5O3/c1-19-16-20(8-9-22(19)32-2)17-29-13-11-24-28-27-23(30(24)15-14-29)10-12-26-25(31)18-33-21-6-4-3-5-7-21/h3-9,16H,10-15,17-18H2,1-2H3,(H,26,31)
• InChIKey: KRABZLWFTGCJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)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-(4-methoxy-3-methylbenzyl)-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: 14.905783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40456668
• LogD (pH = 7.4): 1.3583654
• Log P: 2.0499723
• 摩尔折射率: 128.7485 cm^3
• 极化性: 48.83154 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.17
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8