1-benzyl-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 506370
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: N1(C(=O)Cc2nc(n[nH]2)C)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: Cc1n[nH]c(n1)CC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C23H26N6O3/c1-17-25-21(27-26-17)10-22(30)29-14-20(32-16-19-8-5-9-24-11-19)13-28(23(31)15-29)12-18-6-3-2-4-7-18/h2-9,11,20H,10,12-16H2,1H3,(H,25,26,27)
• InChIKey: LFVTUCRHMCQJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 8.851506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99788475
• LogD (pH = 7.4): 1.0432734
• Log P: 1.058766
• 摩尔折射率: 119.4575 cm^3
• 极化性: 45.27911 Å^3
• 极化表面积: 104.31 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: 2.49
• LOG S: -2.74
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7