N-(2-{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-(4-fluorophenyl)acetamide

• ChemBase编号: 488356
• 分子式: C24H25ClFN5O3
• 平均质量: 485.9384032
• 单一同位素质量: 485.16299559
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H25ClFN5O3/c25-19-13-21-20(33-15-34-21)12-17(19)14-30-8-6-23-29-28-22(31(23)10-9-30)5-7-27-24(32)11-16-1-3-18(26)4-2-16/h1-4,12-13H,5-11,14-15H2,(H,27,32)
• InChIKey: AHHYULIEHOKJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{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-(4-fluorophenyl)acetamide
• IUPAC传统名: N-(2-{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-(4-fluorophenyl)acetamide
• 别名: N-(2-{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-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.660324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1640385
• LogD (pH = 7.4): 1.8799478
• Log P: 2.3816385
• 摩尔折射率: 126.792 cm^3
• 极化性: 47.946735 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: 1.35
• LOG S: -4.59
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7