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

• ChemBase编号: 626023
• 分子式: C23H25N5O5
• 平均质量: 451.4751
• 单一同位素质量: 451.18556893
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc3c(OCO3)cc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)c1ccc2c(c1)OCO2)NC(=O)c1cocc1)C
• InChI: InChI=1S/C23H25N5O5/c1-14(2)20(24-22(29)16-6-10-31-12-16)21-26-25-19-5-7-27(8-9-28(19)21)23(30)15-3-4-17-18(11-15)33-13-32-17/h3-4,6,10-12,14,20H,5,7-9,13H2,1-2H3,(H,24,29)
• InChIKey: DCLKQASOVDDYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}furan-3-carboxamide
• IUPAC传统名: N-{1-[7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}furan-3-carboxamide
• 别名: N-{1-[7-(1,3-benzodioxol-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.965189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3707631
• LogD (pH = 7.4): 1.3708136
• Log P: 1.3708143
• 摩尔折射率: 119.352 cm^3
• 极化性: 44.56 Å^3
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.25
• LOG S: -4.2
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 4