N-(1-{7-[(5-methylfuran-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: 514553
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)C)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)C)C)COc1ccccc1
• InChI: InChI=1S/C22H27N5O3/c1-16-8-9-19(30-16)14-26-11-10-20-24-25-22(27(20)13-12-26)17(2)23-21(28)15-29-18-6-4-3-5-7-18/h3-9,17H,10-15H2,1-2H3,(H,23,28)
• InChIKey: FNRGOXVFBOCRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(5-methylfuran-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-methylfuran-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-methyl-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: 12.094709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95919627
• LogD (pH = 7.4): 0.76377577
• Log P: 1.2857816
• 摩尔折射率: 114.5792 cm^3
• 极化性: 43.19374 Å^3
• 极化表面积: 85.42 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: 1.14
• LOG S: -3.59
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7