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

• ChemBase编号: 383827
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n12c(nnc1CCN(Cc1cocc1)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)Cc1ccoc1
• InChI: InChI=1S/C20H23N5O3/c1-27-17-5-3-2-4-16(17)20(26)21-12-19-23-22-18-6-8-24(9-10-25(18)19)13-15-7-11-28-14-15/h2-5,7,11,14H,6,8-10,12-13H2,1H3,(H,21,26)
• InChIKey: NLYDQHWJMAAWBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3602426
• LogD (pH = 7.4): 0.3314547
• Log P: 0.7770545
• 摩尔折射率: 106.2297 cm^3
• 极化性: 39.383377 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.93
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5