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

• ChemBase编号: 376383
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: n12c(nnc1CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3CNC(=O)Cc2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C24H27N5O4/c1-31-19-11-18(12-20-24(19)33-16-32-20)15-28-8-7-21-26-27-22(29(21)10-9-28)14-25-23(30)13-17-5-3-2-4-6-17/h2-6,11-12H,7-10,13-16H2,1H3,(H,25,30)
• InChIKey: UDCGSUFRHTYYLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.122727
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0181298
• LogD (pH = 7.4): 0.70832574
• Log P: 1.2402078
• 摩尔折射率: 123.5346 cm^3
• 极化性: 47.03099 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.0
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6