N-{2-[7-(1-benzofuran-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

• ChemBase编号: 427188
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H27N5O2/c28-22(16-5-3-6-16)23-10-8-20-24-25-21-9-11-26(12-13-27(20)21)15-18-14-17-4-1-2-7-19(17)29-18/h1-2,4,7,14,16H,3,5-6,8-13,15H2,(H,23,28)
• InChIKey: ZWBSDOHAYVAJDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1604275
• LogD (pH = 7.4): 0.6138378
• Log P: 1.480808
• 摩尔折射率: 112.0008 cm^3
• 极化性: 43.445663 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: 0.56
• LOG S: -4.04
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6