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

• ChemBase编号: 322151
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n12c(nnc1CCN(C/C(=C/c1ccccc1)/C)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C26H31N5O2/c1-20(17-22-9-5-3-6-10-22)18-30-14-13-24-28-29-26(31(24)16-15-30)21(2)27-25(32)19-33-23-11-7-4-8-12-23/h3-12,17,21H,13-16,18-19H2,1-2H3,(H,27,32)/b20-17+
• InChIKey: FJGYBDOILMIRHI-LVZFUZTISA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• 别名: N-(1-{7-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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: 12.536162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63466084
• LogD (pH = 7.4): 2.3575397
• Log P: 2.8792505
• 摩尔折射率: 131.6392 cm^3
• 极化性: 49.906982 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: 2.33
• LOG S: -4.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8