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}-2-methylpropyl)furan-3-carboxamide

• ChemBase编号: 346078
• 分子式: C23H26ClN5O4
• 平均质量: 471.93664
• 单一同位素质量: 471.16733202
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)NC(=O)c1cocc1)C
• InChI: InChI=1S/C23H26ClN5O4/c1-14(2)21(25-23(30)15-4-8-31-12-15)22-27-26-20-3-5-28(6-7-29(20)22)11-16-9-18-19(10-17(16)24)33-13-32-18/h4,8-10,12,14,21H,3,5-7,11,13H2,1-2H3,(H,25,30)
• InChIKey: UUXVJXYLYKORLX-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}-2-methylpropyl)furan-3-carboxamide
• 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}-2-methylpropyl)furan-3-carboxamide
• 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}-2-methylpropyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43556473
• LogD (pH = 7.4): 2.141447
• Log P: 2.6182635
• 摩尔折射率: 123.8277 cm^3
• 极化性: 46.78858 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.61
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 5