N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 319724
• 分子式: C25H28FN5O3
• 平均质量: 465.5199232
• 单一同位素质量: 465.217618
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H28FN5O3/c26-20-4-1-18(2-5-20)16-25(32)27-9-7-23-28-29-24-8-10-30(11-12-31(23)24)17-19-3-6-21-22(15-19)34-14-13-33-21/h1-6,15H,7-14,16-17H2,(H,27,32)
• InChIKey: SHFAHAVXIRVPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 14.745168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6953776
• LogD (pH = 7.4): 1.0535861
• Log P: 1.6674929
• 摩尔折射率: 127.1777 cm^3
• 极化性: 47.86799 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: 0.92
• LOG S: -4.83
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7