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

• ChemBase编号: 395626
• 分子式: C26H28N6O4
• 平均质量: 488.53832
• 单一同位素质量: 488.21720341
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(N3C(=O)CCC3)cc1)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C26H28N6O4/c33-24(18-36-21-5-2-1-3-6-21)27-17-23-29-28-22-12-14-30(15-16-32(22)23)26(35)19-8-10-20(11-9-19)31-13-4-7-25(31)34/h1-3,5-6,8-11H,4,7,12-18H2,(H,27,33)
• InChIKey: RBLRVBFHVHCTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-({7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• 别名: N-({7-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.323235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14252836
• LogD (pH = 7.4): 0.14257915
• Log P: 0.14258444
• 摩尔折射率: 133.748 cm^3
• 极化性: 50.20643 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.13
• LOG S: -4.8
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 7