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

• ChemBase编号: 499391
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H27N5O3/c1-16-3-5-17(6-4-16)14-26-10-9-20-24-25-21(27(20)12-11-26)13-23-22(28)19-8-7-18(30-19)15-29-2/h3-8H,9-15H2,1-2H3,(H,23,28)
• InChIKey: RMBUPKMUALOOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({7-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-(4-methylbenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3612648
• LogD (pH = 7.4): 0.40866557
• Log P: 1.1639261
• 摩尔折射率: 116.1298 cm^3
• 极化性: 42.997124 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: 0.73
• LOG S: -4.1
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6