N-(1-{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: 521473
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)C)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C25H31N5O3/c1-18-15-20(9-10-22(18)32-3)16-29-12-11-23-27-28-25(30(23)14-13-29)19(2)26-24(31)17-33-21-7-5-4-6-8-21/h4-10,15,19H,11-14,16-17H2,1-3H3,(H,26,31)
• InChIKey: JZIIIPWFEYRFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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-(1-{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-{1-[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: 12.417942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.021203788
• LogD (pH = 7.4): 1.734419
• Log P: 2.3817236
• 摩尔折射率: 128.543 cm^3
• 极化性: 48.830406 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.17
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7