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

• ChemBase编号: 402703
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C23H29N5O3/c1-3-18-9-10-20(31-18)15-27-12-11-21-25-26-23(28(21)14-13-27)17(2)24-22(29)16-30-19-7-5-4-6-8-19/h4-10,17H,3,11-16H2,1-2H3,(H,24,29)
• InChIKey: KUVDLXPMZVONHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(5-ethylfuran-2-yl)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-[(5-ethylfuran-2-yl)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-[(5-ethyl-2-furyl)methyl]-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: 12.090919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38512325
• LogD (pH = 7.4): 1.3237982
• Log P: 1.808304
• 摩尔折射率: 119.1032 cm^3
• 极化性: 45.030514 Å^3
• 极化表面积: 85.42 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: 1.67
• LOG S: -3.98
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7