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}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 524628
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc2n1CCN(CC2)CC(CCC=C(C)C)C
• InChI: InChI=1S/C23H35N5O3/c1-17(2)6-5-7-18(3)15-27-11-10-21-25-26-22(28(21)13-12-27)14-24-23(29)20-9-8-19(31-20)16-30-4/h6,8-9,18H,5,7,10-16H2,1-4H3,(H,24,29)
• InChIKey: FQIQFKBRFOAELE-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}-5-(methoxymethyl)furan-2-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}-5-(methoxymethyl)furan-2-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}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.719339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.24579
• LogD (pH = 7.4): 0.4358601
• Log P: 1.830049
• 摩尔折射率: 124.0228 cm^3
• 极化性: 46.126007 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.79
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9