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

• ChemBase编号: 361244
• 分子式: C21H23F2N5O3
• 平均质量: 431.4358264
• 单一同位素质量: 431.17689606
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)COC)CC2)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C21H23F2N5O3/c1-30-13-15-6-5-14(31-15)12-27-8-7-18-25-26-19(28(18)10-9-27)11-24-21(29)20-16(22)3-2-4-17(20)23/h2-6H,7-13H2,1H3,(H,24,29)
• InChIKey: UXZWHTMLDSSJMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.569856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0843309
• LogD (pH = 7.4): 0.564868
• Log P: 0.9359086
• 摩尔折射率: 111.5214 cm^3
• 极化性: 40.70826 Å^3
• 极化表面积: 85.42 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: -0.02
• LOG S: -4.3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6