N-[1-(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)ethyl]-2-methylbenzamide

• ChemBase编号: 384696
• 分子式: C27H28ClN5O2
• 平均质量: 489.99652
• 单一同位素质量: 489.19315284
• SMILES: c1(n2c(nn1)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)NC(=O)c1ccccc1C
• InChI: InChI=1S/C27H28ClN5O2/c1-18-7-3-4-8-21(18)27(34)29-19(2)26-31-30-25-13-14-32(15-16-33(25)26)17-20-11-12-24(35-20)22-9-5-6-10-23(22)28/h3-12,19H,13-17H2,1-2H3,(H,29,34)
• InChIKey: DPSBLUWNILPPHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6753104
• LogD (pH = 7.4): 3.4352207
• Log P: 4.108184
• 摩尔折射率: 138.9976 cm^3
• 极化性: 53.26565 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.6
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6