N-{1-[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}-2,5-difluorobenzamide

• ChemBase编号: 340146
• 分子式: C23H23F2N5O3
• 平均质量: 455.4572264
• 单一同位素质量: 455.17689606
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)C)F
• InChI: InChI=1S/C23H23F2N5O3/c1-14(26-23(31)17-11-16(24)3-4-18(17)25)22-28-27-21-6-7-29(8-9-30(21)22)12-15-2-5-19-20(10-15)33-13-32-19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,26,31)
• InChIKey: SKSFETBFEHHLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[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}-2,5-difluorobenzamide
• IUPAC传统名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2,5-difluorobenzamide
• 别名: N-{1-[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}-2,5-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.596991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04320267
• LogD (pH = 7.4): 1.6962729
• Log P: 2.2718818
• 摩尔折射率: 117.9467 cm^3
• 极化性: 43.731194 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: 1.3
• LOG S: -4.57
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5