N-{2-[7-(2H-1,3-benzodioxol-5-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: 418684
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26FN5O3/c25-19-4-1-17(2-5-19)14-24(31)26-9-7-22-27-28-23-8-10-29(11-12-30(22)23)15-18-3-6-20-21(13-18)33-16-32-20/h1-6,13H,7-12,14-16H2,(H,26,31)
• InChIKey: VBJSGAKLEJZKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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: 14.738179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5813353
• LogD (pH = 7.4): 1.1669083
• Log P: 1.7775937
• 摩尔折射率: 121.9872 cm^3
• 极化性: 46.031223 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: 0.57
• LOG S: -4.18
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7