N-({7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase编号: 337404
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n12c(nnc1CCN(C(=O)c1cc(OCC=C)ccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C24H25N5O3/c1-2-15-32-20-10-6-9-19(16-20)24(31)28-12-11-21-26-27-22(29(21)14-13-28)17-25-23(30)18-7-4-3-5-8-18/h2-10,16H,1,11-15,17H2,(H,25,30)
• InChIKey: RFNJMOZWACIVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC传统名: N-({7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-({7-[3-(allyloxy)benzoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7245984
• LogD (pH = 7.4): 1.7246537
• Log P: 1.7246544
• 摩尔折射率: 123.2081 cm^3
• 极化性: 45.562107 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -5.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7