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

• ChemBase编号: 631104
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(C(=O)CN(Cc2occc2)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1ccco1
• InChI: InChI=1S/C21H25N5O3/c1-24-10-18(9-23-24)11-26-14-20(29-16-17-4-2-6-22-8-17)13-25(15-21(26)27)12-19-5-3-7-28-19/h2-10,20H,11-16H2,1H3
• InChIKey: SGWZZWUDEWKOGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 1.69
• LOG S: -0.39

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30824488
• LogD (pH = 7.4): 0.5614501
• Log P: 0.5936825
• 摩尔折射率: 119.4082 cm^3
• 极化性: 41.49197 Å^3
• 极化表面积: 76.63 Å^2