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

• ChemBase编号: 557388
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)OC)C)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-18-14-20(8-9-21(18)31-2)17-28-11-10-22-26-27-23(29(22)13-12-28)16-25-24(30)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-17H2,1-2H3,(H,25,30)
• InChIKey: VHSUMVXWDPAEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-phenylacetamide
• 别名: N-{[7-(4-methoxy-3-methylbenzyl)-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: 13.318609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3200079
• LogD (pH = 7.4): 1.4423227
• Log P: 2.1303957
• 摩尔折射率: 122.8089 cm^3
• 极化性: 46.307133 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.31
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6