N-({7-[(3-hydroxy-4-methoxyphenyl)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: 390768
• 分子式: C22H27N5O5
• 平均质量: 441.48028
• 单一同位素质量: 441.20121899
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)O)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H27N5O5/c1-30-14-16-4-6-19(32-16)22(29)23-12-21-25-24-20-7-8-26(9-10-27(20)21)13-15-3-5-18(31-2)17(28)11-15/h3-6,11,28H,7-10,12-14H2,1-2H3,(H,23,29)
• InChIKey: HOYUSIWORGNYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-hydroxy-4-methoxyphenyl)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-[(3-hydroxy-4-methoxyphenyl)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-(3-hydroxy-4-methoxybenzyl)-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: 9.853736
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6645449
• LogD (pH = 7.4): -0.09270236
• Log P: 0.18926817
• 摩尔折射率: 119.5327 cm^3
• 极化性: 44.415314 Å^3
• 极化表面积: 114.88 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: 9
• 质子供体: 2
• Log P: -0.58
• LOG S: -3.5
• 极化表面积: 114.88 Å^2
• 可自由旋转的化学键: 6