2-(4-fluorophenyl)-N-[2-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide

• ChemBase编号: 790765
• 分子式: C23H28FN5O3
• 平均质量: 441.4985232
• 单一同位素质量: 441.217618
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CCNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN5O3/c1-31-16-20-7-6-19(32-20)15-28-11-9-22-27-26-21(29(22)13-12-28)8-10-25-23(30)14-17-2-4-18(24)5-3-17/h2-7H,8-16H2,1H3,(H,25,30)
• InChIKey: MHYPHWNFDOCFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-[2-(7-{[5-(methoxymethyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.539429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0401052
• LogD (pH = 7.4): 0.62097144
• Log P: 1.0103848
• 摩尔折射率: 120.0558 cm^3
• 极化性: 44.81796 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: -4.28
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8