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

• ChemBase编号: 556886
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: n12c(nnc1CCN(Cc1cc3ncccc3cc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C24H26N6O3/c1-32-16-19-6-7-21(33-19)24(31)26-14-23-28-27-22-8-10-29(11-12-30(22)23)15-17-4-5-18-3-2-9-25-20(18)13-17/h2-7,9,13H,8,10-12,14-16H2,1H3,(H,26,31)
• InChIKey: CHESJNXBFMHMAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6196791
• LogD (pH = 7.4): 0.14200121
• Log P: 0.8081594
• 摩尔折射率: 125.0099 cm^3
• 极化性: 47.824688 Å^3
• 极化表面积: 98.31 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: 8
• 质子供体: 1
• Log P: 0.12
• LOG S: -4.44
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6