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

• ChemBase编号: 328757
• 分子式: C24H31N5O5
• 平均质量: 469.53344
• 单一同位素质量: 469.23251912
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C24H31N5O5/c1-16-19(32-3)7-5-17(23(16)33-4)14-28-10-9-21-26-27-22(29(21)12-11-28)13-25-24(30)20-8-6-18(34-20)15-31-2/h5-8H,9-15H2,1-4H3,(H,25,30)
• InChIKey: CUSQOPTVLDBZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2254697
• LogD (pH = 7.4): 0.44438186
• Log P: 0.84858364
• 摩尔折射率: 129.0562 cm^3
• 极化性: 48.074757 Å^3
• 极化表面积: 103.88 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: 9
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.99
• 极化表面积: 103.88 Å^2
• 可自由旋转的化学键: 6