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

• ChemBase编号: 422108
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)CNC(=O)Cc1ccccc1
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C24H35N5O/c1-19(2)8-7-9-20(3)18-28-13-12-22-26-27-23(29(22)15-14-28)17-25-24(30)16-21-10-5-4-6-11-21/h4-6,8,10-11,20H,7,9,12-18H2,1-3H3,(H,25,30)
• InChIKey: XKEWMCNIGWGSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,6-dimethylhept-5-en-1-yl)-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-(2,6-dimethylhept-5-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide
• 别名: N-{[7-(2,6-dimethyl-5-hepten-1-yl)-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: 13.468641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.121656105
• LogD (pH = 7.4): 1.55999
• Log P: 2.95419
• 摩尔折射率: 124.2387 cm^3
• 极化性: 46.93016 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9