N-{2-[7-(1-benzofuran-2-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: 375516
• 分子式: C25H26FN5O2
• 平均质量: 447.5046432
• 单一同位素质量: 447.20705332
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H26FN5O2/c26-20-7-5-18(6-8-20)15-25(32)27-11-9-23-28-29-24-10-12-30(13-14-31(23)24)17-21-16-19-3-1-2-4-22(19)33-21/h1-8,16H,9-15,17H2,(H,27,32)
• InChIKey: PTUKHZZNKSFTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(1-benzofuran-2-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-(1-benzofuran-2-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-benzofuran-2-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: 14.528376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40775046
• LogD (pH = 7.4): 1.3665146
• Log P: 2.2334847
• 摩尔折射率: 124.9389 cm^3
• 极化性: 47.89574 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.26
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7