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

• ChemBase编号: 599892
• 分子式: C26H35N5O5
• 平均质量: 497.5866
• 单一同位素质量: 497.26381925
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)O)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(OC)ccc1O)CC(C)C
• InChI: InChI=1S/C26H35N5O5/c1-17(2)13-21(27-26(33)23-8-6-20(36-23)16-34-3)25-29-28-24-9-10-30(11-12-31(24)25)15-18-14-19(35-4)5-7-22(18)32/h5-8,14,17,21,32H,9-13,15-16H2,1-4H3,(H,27,33)
• InChIKey: KGNUAWCVPVMVDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.280881
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7305307
• LogD (pH = 7.4): 1.0222559
• Log P: 1.6521047
• 摩尔折射率: 137.7002 cm^3
• 极化性: 51.74454 Å^3
• 极化表面积: 114.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: 1.38
• LOG S: -4.32
• 极化表面积: 114.88 Å^2
• 可自由旋转的化学键: 7