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

• ChemBase编号: 491264
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: n12c(nnc1CCN(Cc1cc(Oc3ccccc3)ccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H29N5O2/c34-28(19-22-8-3-1-4-9-22)29-20-27-31-30-26-14-15-32(16-17-33(26)27)21-23-10-7-13-25(18-23)35-24-11-5-2-6-12-24/h1-13,18H,14-17,19-21H2,(H,29,34)
• InChIKey: PWIFVTSZCCGUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• IUPAC传统名: N-({7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• 别名: N-{[7-(3-phenoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.254809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8495167
• LogD (pH = 7.4): 2.6085048
• Log P: 3.2749329
• 摩尔折射率: 137.5453 cm^3
• 极化性: 52.357536 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.38
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8