N-(1-{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}ethyl)-3-phenylpropanamide

• ChemBase编号: 420682
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n12c(nnc1CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1cc(CN2CCn3c(CC2)nnc3C(NC(=O)CCc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C26H31N5O4/c1-18(27-24(32)9-8-19-6-4-3-5-7-19)26-29-28-23-10-11-30(12-13-31(23)26)16-20-14-21(33-2)25-22(15-20)34-17-35-25/h3-7,14-15,18H,8-13,16-17H2,1-2H3,(H,27,32)
• InChIKey: CHZPYSIMRVMSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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}ethyl)-3-phenylpropanamide
• IUPAC传统名: N-(1-{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}ethyl)-3-phenylpropanamide
• 别名: N-(1-{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}ethyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.975672
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.027150784
• LogD (pH = 7.4): 1.7453558
• Log P: 2.2535408
• 摩尔折射率: 132.6295 cm^3
• 极化性: 50.706657 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.87
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7