N-{1-[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

• ChemBase编号: 400006
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n2c(nn1)CCN(Cc1cocc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cocc1)NC(=O)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)10-16(19-14(3)24)18-21-20-17-4-6-22(7-8-23(17)18)11-15-5-9-25-12-15/h5,9,12-13,16H,4,6-8,10-11H2,1-3H3,(H,19,24)
• InChIKey: WZGXANIBUYVBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide
• IUPAC传统名: N-{1-[7-(furan-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide
• 别名: N-{1-[7-(3-furylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.786663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1735473
• LogD (pH = 7.4): 0.4973598
• Log P: 0.90342575
• 摩尔折射率: 97.2635 cm^3
• 极化性: 36.681133 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.43
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5