2-(3-fluorophenyl)-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]acetamide

• ChemBase编号: 542759
• 分子式: C22H26FN5O3
• 平均质量: 427.4719432
• 单一同位素质量: 427.20196794
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)COC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C22H26FN5O3/c1-30-15-19-6-5-18(31-19)14-27-8-7-20-25-26-21(28(20)10-9-27)13-24-22(29)12-16-3-2-4-17(23)11-16/h2-6,11H,7-10,12-15H2,1H3,(H,24,29)
• InChIKey: CLKDOXLVJILJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-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]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-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]acetamide
• 别名: 2-(3-fluorophenyl)-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]acetamide

理论计算性质

JChem

• Acid pKa: 12.259329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2468776
• LogD (pH = 7.4): 0.40234345
• Log P: 0.77337205
• 摩尔折射率: 115.3564 cm^3
• 极化性: 42.98522 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.67
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7