N-(1-{7-[(6-chloro-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: 341475
• 分子式: C25H28ClN5O3
• 平均质量: 481.97452
• 单一同位素质量: 481.18806746
• SMILES: n12c(nnc1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)C)CCc1ccccc1
• InChI: InChI=1S/C25H28ClN5O3/c1-17(27-24(32)8-7-18-5-3-2-4-6-18)25-29-28-23-9-10-30(11-12-31(23)25)15-19-13-21-22(14-20(19)26)34-16-33-21/h2-6,13-14,17H,7-12,15-16H2,1H3,(H,27,32)
• InChIKey: YSDGVTWSQILYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(6-chloro-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-[(6-chloro-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-[(6-chloro-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: 12.649308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8325144
• LogD (pH = 7.4): 2.5384083
• Log P: 3.0152566
• 摩尔折射率: 130.9711 cm^3
• 极化性: 50.06527 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.5
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7