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

• ChemBase编号: 839817
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H27N5O3/c1-2-30-19-6-4-3-5-17(19)15-26-11-8-21-25-24-20(27(21)13-12-26)7-10-23-22(28)18-9-14-29-16-18/h3-6,9,14,16H,2,7-8,10-13,15H2,1H3,(H,23,28)
• InChIKey: KZQDGUOARSETHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86046916
• LogD (pH = 7.4): 0.8589988
• Log P: 1.3708752
• 摩尔折射率: 115.6777 cm^3
• 极化性: 43.058685 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.65
• LOG S: -3.77
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6