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]acetamide

• ChemBase编号: 329094
• 分子式: C20H22ClN5O2
• 平均质量: 399.87398
• 单一同位素质量: 399.14620265
• SMILES: n12c(nnc1CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C20H22ClN5O2/c1-14(27)22-12-20-24-23-19-8-9-25(10-11-26(19)20)13-15-6-7-18(28-15)16-4-2-3-5-17(16)21/h2-7H,8-13H2,1H3,(H,22,27)
• InChIKey: AFCSQOIGXCMMBY-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]acetamide
• 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]acetamide
• 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]acetamide

理论计算性质

JChem

• Acid pKa: 13.169509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3056729
• LogD (pH = 7.4): 0.4597121
• Log P: 1.1718236
• 摩尔折射率: 108.792 cm^3
• 极化性: 42.133022 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.34
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5