N-(2-{7-[(5-ethylfuran-2-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: 416649
• 分子式: C23H28FN5O2
• 平均质量: 425.4991232
• 单一同位素质量: 425.22270338
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(o1)CN1CCn2c(CC1)nnc2CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN5O2/c1-2-19-7-8-20(31-19)16-28-12-10-22-27-26-21(29(22)14-13-28)9-11-25-23(30)15-17-3-5-18(24)6-4-17/h3-8H,2,9-16H2,1H3,(H,25,30)
• InChIKey: DUESPPRGAXAUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(5-ethylfuran-2-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-[(5-ethylfuran-2-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-[(5-ethyl-2-furyl)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: 14.562109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33343664
• LogD (pH = 7.4): 1.3958249
• Log P: 1.9366907
• 摩尔折射率: 118.2849 cm^3
• 极化性: 44.026146 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.07
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7