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

• ChemBase编号: 375533
• 分子式: C26H26ClN5O2
• 平均质量: 475.96994
• 单一同位素质量: 475.17750278
• SMILES: n12c(nnc1CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C26H26ClN5O2/c27-22-9-5-4-8-21(22)23-11-10-20(34-23)18-31-13-12-24-29-30-25(32(24)15-14-31)17-28-26(33)16-19-6-2-1-3-7-19/h1-11H,12-18H2,(H,28,33)
• InChIKey: KVOGEDMRJZXAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[5-(2-chlorophenyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-phenylacetamide
• IUPAC传统名: N-[(7-{[5-(2-chlorophenyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-phenylacetamide
• 别名: N-[(7-{[5-(2-chlorophenyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.094944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5286673
• LogD (pH = 7.4): 2.2940521
• Log P: 3.0061634
• 摩尔折射率: 133.5139 cm^3
• 极化性: 51.717163 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.55
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7