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)-2,5-difluorobenzamide

• ChemBase编号: 361981
• 分子式: C23H22ClF2N5O3
• 平均质量: 489.9022864
• 单一同位素质量: 489.13792371
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)C)F
• InChI: InChI=1S/C23H22ClF2N5O3/c1-13(27-23(32)16-9-15(25)2-3-18(16)26)22-29-28-21-4-5-30(6-7-31(21)22)11-14-8-19-20(10-17(14)24)34-12-33-19/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,27,32)
• InChIKey: OMLFCIGTIZYNCC-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)-2,5-difluorobenzamide
• 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)-2,5-difluorobenzamide
• 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)-2,5-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.596989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6931851
• LogD (pH = 7.4): 2.3990796
• Log P: 2.8759265
• 摩尔折射率: 122.7515 cm^3
• 极化性: 45.672974 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.94
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5