1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 600644
• 分子式: C25H27N7O2
• 平均质量: 457.52758
• 单一同位素质量: 457.22262314
• SMILES: N1(C(=O)CN(Cc2c3nccnc3ccc2)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1cccc2c1nccn2
• InChI: InChI=1S/C25H27N7O2/c1-30-12-20(11-29-30)13-32-16-22(34-18-19-4-3-7-26-10-19)15-31(17-24(32)33)14-21-5-2-6-23-25(21)28-9-8-27-23/h2-12,22H,13-18H2,1H3
• InChIKey: SLASUOBZGMLLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-(5-quinoxalinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.48782504
• LogD (pH = 7.4): 0.7631323
• Log P: 0.8592684
• 摩尔折射率: 138.4097 cm^3
• 极化性: 50.333275 Å^3
• 极化表面积: 89.27 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: 8
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.43
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7