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}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 840999
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C)CCC=C(C)C
• InChI: InChI=1S/C23H35N5O2/c1-16(2)7-6-8-17(3)15-27-10-9-21-25-26-22(28(21)12-11-27)14-24-23(29)20-13-18(4)30-19(20)5/h7,13,17H,6,8-12,14-15H2,1-5H3,(H,24,29)
• InChIKey: AZWYUZJTAYIZQH-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}-2,5-dimethylfuran-3-carboxamide
• 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}-2,5-dimethylfuran-3-carboxamide
• 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}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.447088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56244713
• LogD (pH = 7.4): 1.1192027
• Log P: 2.5133927
• 摩尔折射率: 123.0001 cm^3
• 极化性: 45.271458 Å^3
• 极化表面积: 76.19 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: 2.85
• LOG S: -5.5
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8