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

• ChemBase编号: 516379
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)C)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1ccc(o1)C)COc1ccccc1
• InChI: InChI=1S/C21H25N5O3/c1-16-7-8-18(29-16)14-25-10-9-19-23-24-20(26(19)12-11-25)13-22-21(27)15-28-17-5-3-2-4-6-17/h2-8H,9-15H2,1H3,(H,22,27)
• InChIKey: YECYRXGPLUUHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenoxyacetamide
• 别名: N-({7-[(5-methyl-2-furyl)methyl]-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: 12.266933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5793003
• LogD (pH = 7.4): 0.15599096
• Log P: 0.71701735
• 摩尔折射率: 110.0853 cm^3
• 极化性: 41.357292 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: 0.83
• LOG S: -3.03
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7