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

• ChemBase编号: 314764
• 分子式: C26H29N7O2
• 平均质量: 471.55416
• 单一同位素质量: 471.2382732
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C26H29N7O2/c1-19-25(30-24-8-4-3-7-23(24)29-19)16-32-14-22(35-18-20-6-5-9-27-10-20)15-33(26(34)17-32)13-21-11-28-31(2)12-21/h3-12,22H,13-18H2,1-2H3
• InChIKey: ZFUBPLADYQLVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-methyl-2-quinoxalinyl)methyl]-6-(3-pyridinylmethoxy)-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): 0.59284806
• LogD (pH = 7.4): 1.0624871
• Log P: 1.0721105
• 摩尔折射率: 142.479 cm^3
• 极化性: 52.097248 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: 2.1
• LOG S: -1.92
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7