5-(methoxymethyl)-N-({7-[(3-phenoxyphenyl)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: 573986
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-34-19-23-10-11-24(36-23)27(33)28-17-26-30-29-25-12-13-31(14-15-32(25)26)18-20-6-5-9-22(16-20)35-21-7-3-2-4-8-21/h2-11,16H,12-15,17-19H2,1H3,(H,28,33)
• InChIKey: RDFHGSVJNSGACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({7-[(3-phenoxyphenyl)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-[(3-phenoxyphenyl)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-(3-phenoxybenzyl)-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): -0.27462298
• LogD (pH = 7.4): 1.4843656
• Log P: 2.150792
• 摩尔折射率: 137.3294 cm^3
• 极化性: 51.550747 Å^3
• 极化表面积: 94.65 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: 8
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.26
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 8